data_1jfj_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 1jfj _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.5 tm-20 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.43 -45.09 94.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.349 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 52.4 mt -70.03 -56.54 6.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.325 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.696 ' CD1' ' CG ' ' A' ' 58' ' ' PHE . 87.0 t80 -44.2 -41.8 6.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 111.061 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.5 tptt -72.79 -42.71 63.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 10.1 tt0 -50.55 -55.04 17.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 110.314 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.511 HD11 ' CE2' ' A' ' 25' ' ' PHE . 0.7 OUTLIER -57.82 -34.18 47.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.093 . . . . 0.0 109.23 -179.917 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 41.9 t0 -76.35 61.16 1.64 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.309 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 84.4 t -49.9 -30.56 6.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 8.4 m120 -56.13 -50.13 71.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 86.34 49.68 4.1 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.514 1.134 . . . . 0.0 110.963 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 3.1 p-10 -106.19 -20.88 13.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 0.768 . . . . 0.0 109.276 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 91.06 -0.95 76.72 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.594 1.184 . . . . 0.0 110.976 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -123.02 156.97 33.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 0.79 . . . . 0.0 109.34 179.912 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.564 ' HB ' ' CE1' ' A' ' 6' ' ' PHE . 1.2 p -119.86 -173.74 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.265 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' SER . . . . . 0.426 ' N ' HG11 ' A' ' 17' ' ' VAL . 28.1 p -141.58 -174.95 4.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.026 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.421 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 44.0 p90 -74.1 -37.18 64.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.591 1.182 . . . . 0.0 110.981 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.448 ' HG3' ' N ' ' A' ' 21' ' ' GLU . 11.8 pt-20 -73.64 -40.21 63.92 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.446 1.091 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.448 ' N ' ' HG3' ' A' ' 20' ' ' GLU . 15.4 mt-10 -63.5 -45.91 88.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.307 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.527 ' CG1' ' CD2' ' A' ' 38' ' ' LEU . 0.3 OUTLIER -62.31 -49.32 84.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 179.941 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.497 ' N ' ' CG1' ' A' ' 22' ' ' VAL . 0.0 OUTLIER -51.14 -43.92 61.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -61.49 -51.12 69.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.294 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.511 ' CE2' HD11 ' A' ' 9' ' ' ILE . 1.5 t80 -50.84 -52.71 38.74 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . 0.471 HG13 ' CD1' ' A' ' 38' ' ' LEU . 30.4 m -63.03 -40.27 88.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 6.2 t -55.35 -42.88 74.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.996 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -45.57 -29.89 1.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.73 -75.54 0.23 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 19.1 mmm180 -142.59 -170.89 3.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.286 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -143.07 54.97 1.37 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.311 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 8.1 tp -97.78 51.48 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.461 1.101 . . . . 0.0 109.279 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.47 45.21 0.14 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.507 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 7.5 p-10 -73.43 -29.36 62.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -59.29 -48.22 82.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.445 1.091 . . . . 0.0 110.281 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 47.2 tt0 -73.65 -60.76 2.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 110.291 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 2.4 mm? -45.02 -52.82 8.48 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.527 ' CD2' ' CG1' ' A' ' 22' ' ' VAL . 0.7 OUTLIER -56.3 -60.23 3.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 -179.961 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -38.87 -37.51 0.35 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 0.0 110.251 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.91 -55.2 11.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 0.0 109.263 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 17.8 mt -56.58 -60.85 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 109.357 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . . . . . . . . . 29.5 t80 -43.76 -56.66 3.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 111.009 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 6.8 mttp -47.21 -51.43 18.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.587 1.18 . . . . 0.0 109.341 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.44 -29.95 70.27 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.945 -179.913 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.9 mm -74.29 -60.1 2.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 109.259 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -57.42 93.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.256 -179.937 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -72.98 -41.56 64.24 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -79.82 -36.35 37.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.258 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 84.22 42.84 7.32 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.468 1.105 . . . . 0.0 110.974 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 6.4 p-10 -79.68 -6.26 56.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 0.756 . . . . 0.0 109.343 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 84.44 -12.69 54.76 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.417 1.073 . . . . 0.0 110.97 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.7 mt-10 -125.06 176.54 6.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 0.781 . . . . 0.0 110.301 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . 0.473 HG13 ' CG1' ' A' ' 17' ' ' VAL . 0.4 OUTLIER -148.74 -177.57 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.569 1.168 . . . . 0.0 109.314 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -125.12 -177.58 3.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.562 ' HA ' ' CE2' ' A' ' 6' ' ' PHE . 15.8 pt20 -58.66 -48.16 82.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 110.291 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -51.67 -60.15 3.49 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.441 1.088 . . . . 0.0 109.345 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 41.9 mt-10 -52.07 -41.65 62.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 110.27 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.696 ' CG ' ' CD1' ' A' ' 6' ' ' PHE . 84.4 t80 -66.92 -37.6 84.63 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.606 1.191 . . . . 0.0 110.961 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.81 -45.93 90.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.0 -29.98 61.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.575 1.172 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 5.8 t80 -62.56 -38.81 91.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 110.974 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 9.9 t80 . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.568 1.168 . . . . 0.0 110.993 -179.97 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 66.3 mttt . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 25.8 mm -59.0 -51.04 77.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -48.53 -59.77 6.33 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.533 1.145 . . . . 0.0 111.016 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 10.3 tt -53.14 -53.27 52.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 0.747 . . . . 0.0 109.277 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 2.2 mtpm? -43.96 -59.67 2.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 79.1 t -46.06 -57.58 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.616 1.197 . . . . 0.0 109.359 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -45.93 -58.2 3.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.486 ' CD2' ' CD2' ' A' ' 129' ' ' PHE . 16.5 t80 -49.46 -33.47 14.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 111.036 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.44 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -75.09 -35.9 61.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 1.7 tp -62.79 -46.03 89.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 7.5 mtt -54.13 -49.25 69.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 110.974 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -74.5 95.84 2.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.529 1.143 . . . . 0.0 109.327 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -104.89 31.22 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.438 1.086 . . . . 0.0 109.331 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -105.25 -46.2 4.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.414 1.071 . . . . 0.0 109.332 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 105.2 67.04 0.69 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.43 1.081 . . . . 0.0 111.024 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -140.82 -49.09 0.43 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 0.766 . . . . 0.0 109.255 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 97.06 28.88 8.35 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.498 1.124 . . . . 0.0 110.98 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -149.59 150.85 32.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 0.736 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . 0.488 ' CD2' ' OE1' ' A' ' 96' ' ' GLU . 0.2 OUTLIER -133.03 164.56 26.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.266 179.904 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 14.4 p -119.96 166.99 12.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.47 1.106 . . . . 0.0 110.31 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . 0.439 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -65.52 -37.39 86.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.115 . . . . 0.0 109.312 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.43 -43.73 63.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.13 . . . . 0.0 110.247 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.488 ' OE1' ' CD2' ' A' ' 92' ' ' LEU . 23.9 tt0 -64.62 -53.9 40.3 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.457 1.098 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -58.63 -40.06 78.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 98' ' ' THR . . . . . 0.439 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 15.7 m -67.1 -30.75 70.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.409 1.068 . . . . 0.0 110.398 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -72.34 -37.11 68.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.957 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -75.25 -41.17 58.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.103 . . . . 0.0 110.959 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.453 ' CG ' HG13 ' A' ' 109' ' ' VAL . 1.9 m-85 -73.28 -30.03 63.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 111.039 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 1.5 tptp -45.1 -37.57 4.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 109.361 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -50.61 -39.16 49.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . 0.422 ' N ' ' O ' ' A' ' 101' ' ' PHE . 1.9 t-80 -78.91 -48.27 14.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 0.0 109.671 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 103.0 15.42 24.02 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.516 1.135 . . . . 0.0 110.966 179.926 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . . . . . . . . . 9.4 tp -85.84 58.16 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.53 0.783 . . . . 0.0 109.274 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -42.39 -32.69 0.55 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.579 1.174 . . . . 0.0 110.304 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . 0.406 ' O ' ' N ' ' A' ' 111' ' ' GLU . 4.1 tptm -45.99 -52.93 10.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.577 1.173 . . . . 0.0 109.302 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . 0.453 HG13 ' CG ' ' A' ' 101' ' ' PHE . 2.4 p -48.42 -35.28 5.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.539 1.15 . . . . 0.0 109.288 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . . . . . . . . . . . -64.46 -39.44 93.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.328 179.912 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 108' ' ' LYS . 4.1 tt0 -71.47 -39.54 70.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.131 . . . . 0.0 110.275 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -67.41 -37.17 82.64 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 4.9 t -70.76 -39.48 75.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -64.62 -39.57 93.93 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.499 1.124 . . . . 0.0 110.991 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 15.5 mttt -75.17 -30.89 60.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . 0.569 ' HB1' ' CE2' ' A' ' 132' ' ' PHE . . . -62.66 -42.09 99.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.42 1.075 . . . . 0.0 109.308 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -41.08 -67.12 0.27 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.559 1.162 . . . . 0.0 109.309 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 72.43 -60.27 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.325 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 12.5 m120 -42.25 -50.81 4.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.253 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 95.28 57.9 1.18 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.408 1.068 . . . . 0.0 111.032 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . 0.436 ' OD2' ' N ' ' A' ' 123' ' ' TYR . 2.8 p-10 -121.9 -47.95 2.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 0.8 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 112.22 14.99 10.17 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.496 1.123 . . . . 0.0 110.984 179.93 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.436 ' N ' ' OD2' ' A' ' 121' ' ' ASP . 55.4 m-85 -138.54 166.2 24.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 0.739 . . . . 0.0 111.019 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 25.1 pt -151.0 171.39 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.327 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 9.8 p -133.56 176.78 8.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.433 1.083 . . . . 0.0 110.4 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 4.1 pp -73.18 -42.88 62.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 109.283 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -63.46 -33.12 74.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.309 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 47.1 tt0 -74.27 -36.62 63.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.289 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . 0.486 ' CD2' ' CD2' ' A' ' 81' ' ' TYR . 0.7 OUTLIER -67.58 -37.85 83.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.117 . . . . 0.0 110.997 179.962 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . 0.496 ' C ' ' CD1' ' A' ' 130' ' ' LEU . 0.8 OUTLIER -71.66 -56.89 4.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . 0.402 ' N ' HD12 ' A' ' 130' ' ' LEU . 15.0 mm-40 -51.54 -38.07 52.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.616 1.197 . . . . 0.0 110.306 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . 0.569 ' CE2' ' HB1' ' A' ' 116' ' ' ALA . 30.4 t80 -68.56 -31.14 70.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.428 1.08 . . . . 0.0 110.964 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 42.6 p -72.2 -29.91 64.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 110.054 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 6.9 tt . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.152 . . . . 0.0 109.339 179.957 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . 0.422 ' C ' ' N ' ' A' ' 5' ' ' LEU . 10.1 pt-20 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . 0.409 ' N ' ' HG3' ' A' ' 3' ' ' GLU . . . -40.3 -30.39 0.1 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.548 1.155 . . . . 0.0 109.312 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.422 ' N ' ' C ' ' A' ' 3' ' ' GLU . 0.4 OUTLIER -44.66 -59.27 2.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.1 . . . . 0.0 109.262 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.56 ' CE2' HG22 ' A' ' 17' ' ' VAL . 0.9 OUTLIER -50.99 -32.73 22.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 111.044 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.44 -39.07 68.11 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.466 1.104 . . . . 0.0 109.329 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -61.7 -55.02 34.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 110.291 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.445 HD11 ' CD2' ' A' ' 25' ' ' PHE . 1.5 tp -48.39 -31.24 3.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 46.2 t0 -78.32 72.74 4.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.336 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 68.8 t -48.55 -37.07 7.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.441 1.088 . . . . 0.0 109.32 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 8.1 m120 -57.59 -57.05 14.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.344 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 97.24 45.34 2.59 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.532 1.145 . . . . 0.0 111.003 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 3.5 p-10 -107.96 -29.12 9.19 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.512 0.772 . . . . 0.0 109.356 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 98.34 39.46 3.71 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.489 1.118 . . . . 0.0 111.03 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -143.55 163.22 33.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.528 0.781 . . . . 0.0 109.3 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.56 HG22 ' CE2' ' A' ' 6' ' ' PHE . 37.4 t -123.42 164.91 20.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 109.325 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' SER . . . . . 0.475 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 9.7 p -141.61 176.55 8.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.983 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.529 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 24.9 p90 -61.22 -41.13 96.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.138 . . . . 0.0 110.97 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.529 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 3.1 tt0 -75.55 -33.46 60.67 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.49 1.119 . . . . 0.0 110.308 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -74.69 -45.41 44.58 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 0.0 110.317 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.47 HG12 ' CD2' ' A' ' 38' ' ' LEU . 9.9 p -62.2 -46.69 95.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.343 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.74 -36.85 84.75 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.436 1.085 . . . . 0.0 109.245 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -68.08 -33.06 73.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.245 -179.899 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.445 ' CD2' HD11 ' A' ' 9' ' ' ILE . 26.1 t80 -67.21 -60.28 2.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 111.057 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . 0.445 HG11 ' CD1' ' A' ' 38' ' ' LEU . 2.1 p -57.65 -40.38 75.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.089 . . . . 0.0 109.244 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 43.5 t -40.86 -37.36 0.77 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.458 1.098 . . . . 0.0 110.019 -179.895 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.1 tttp -40.76 -36.96 0.68 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.263 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.04 -81.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.4 mmt180 -134.95 -168.33 2.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.442 1.089 . . . . 0.0 110.288 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.84 57.49 1.22 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 1.161 . . . . 0.0 109.27 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 4.7 pt -92.55 55.9 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.559 1.162 . . . . 0.0 109.364 179.94 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 6.0 mptt 58.34 36.64 25.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.309 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.403 ' C ' ' N ' ' A' ' 36' ' ' GLN . 2.4 p-10 -59.67 -55.89 28.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.36 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.494 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 1.4 pm0 -39.47 -31.9 0.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 110.287 179.919 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.403 ' N ' ' C ' ' A' ' 34' ' ' ASN . 21.3 tt0 -64.29 -61.59 2.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 110.279 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.415 ' O ' ' N ' ' A' ' 40' ' ' LEU . 0.9 OUTLIER -67.85 -58.74 4.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.356 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.47 ' CD2' HG12 ' A' ' 22' ' ' VAL . 0.3 OUTLIER -40.29 -51.05 2.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.494 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 2.1 tt0 -60.64 -44.14 96.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 110.33 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.415 ' N ' ' O ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -47.8 -52.28 19.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -72.71 -34.42 47.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . . . . . . . . . 21.1 t80 -53.61 -49.78 67.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.423 1.077 . . . . 0.0 110.962 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.49 -44.4 57.94 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 1.147 . . . . 0.0 109.376 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 1.4 t -46.57 -56.02 6.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 0.0 110.006 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -64.13 -41.38 92.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -53.34 103.2 0.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.336 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -87.93 -30.28 20.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 109.225 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . 0.427 ' OD1' ' N ' ' A' ' 49' ' ' GLY . 1.0 OUTLIER -87.22 -45.72 10.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.343 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . 0.427 ' N ' ' OD1' ' A' ' 48' ' ' ASP . . . 99.19 26.76 8.6 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.525 1.14 . . . . 0.0 111.007 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 8.6 p30 -75.37 -3.09 31.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.5 0.765 . . . . 0.0 109.317 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 52.52 21.67 9.53 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.497 1.123 . . . . 0.0 111.065 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 18.6 mt-10 -140.49 169.85 16.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 0.769 . . . . 0.0 110.296 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -148.28 -175.09 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.31 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . 0.423 ' OD1' ' N ' ' A' ' 55' ' ' GLN . 0.1 OUTLIER -131.96 -174.75 3.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.423 ' N ' ' OD1' ' A' ' 54' ' ' ASP . 53.0 mt-30 -54.51 -54.3 42.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.331 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 26.0 m120 -62.87 -58.75 6.3 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.33 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -49.49 -32.53 12.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 110.283 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 10.2 t80 -74.96 -40.38 60.79 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.43 1.081 . . . . 0.0 110.976 -179.939 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.2 -43.19 92.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.248 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 2.6 mtpt -70.94 -59.88 2.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 8.5 t80 -41.33 -40.09 1.59 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.979 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 13.1 t80 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.945 -179.944 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 9.5 mtpt . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.266 -0.642 . . . . 0.0 109.266 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -63.31 -29.73 47.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.907 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -69.54 -58.15 6.72 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.515 1.134 . . . . 0.0 110.961 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.6 tp -58.18 -29.86 65.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 0.776 . . . . 0.0 109.343 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 1.5 tttt -71.97 -46.55 56.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 7.7 t -55.76 -50.48 67.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.567 1.167 . . . . 0.0 109.275 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -57.64 -53.44 58.15 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -49.99 -35.2 23.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 110.95 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.439 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 4.4 tmtt? -72.57 -38.42 67.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.0 tt -65.46 -38.38 89.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 84' ' ' MET . . . . . 0.4 ' HB3' ' CZ ' ' A' ' 100' ' ' PHE . 1.2 mmt -59.66 -52.95 63.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 0.0 110.978 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.1 t0 -65.53 94.7 0.19 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 1.17 . . . . 0.0 109.349 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 10.4 p -91.8 -5.61 10.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.442 1.089 . . . . 0.0 109.281 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -71.76 -28.69 63.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 77.64 75.96 0.91 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.495 1.122 . . . . 0.0 110.971 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . 0.415 ' OD1' ' N ' ' A' ' 90' ' ' GLY . 0.7 OUTLIER -144.62 -47.86 0.25 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.585 0.815 . . . . 0.0 109.34 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . 0.415 ' N ' ' OD1' ' A' ' 89' ' ' ASP . . . 99.06 33.89 5.33 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.534 1.146 . . . . 0.0 111.018 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.36 154.48 35.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 0.79 . . . . 0.0 109.303 -179.92 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 3.9 mp -133.84 159.82 39.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.108 . . . . 0.0 109.356 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 3.4 p -120.15 -177.3 3.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 110.433 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.8 -29.79 63.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -75.02 -41.95 58.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.34 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.569 ' O ' ' CD2' ' A' ' 100' ' ' PHE . 15.1 mt-10 -72.56 -34.24 67.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.506 1.129 . . . . 0.0 110.3 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 2.3 t -73.3 -46.59 49.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 22.5 m -69.55 -30.85 68.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.422 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 29.7 t -72.33 -43.02 64.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 110.038 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.569 ' CD2' ' O ' ' A' ' 96' ' ' GLU . 4.7 m-85 -66.82 -40.57 88.08 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 111.027 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.423 ' O ' ' N ' ' A' ' 104' ' ' HIS . 2.6 m-85 -74.31 -30.05 61.89 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.489 1.118 . . . . 0.0 111.01 179.928 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -43.88 -38.72 3.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 109.288 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.0 -40.48 14.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.095 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . 0.423 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -77.03 -52.25 9.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.585 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 125.36 -10.23 7.73 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.509 1.131 . . . . 0.0 110.988 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . 0.455 HG13 ' CE ' ' A' ' 108' ' ' LYS . 20.8 tt -68.8 78.11 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.543 0.79 . . . . 0.0 109.355 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -70.22 -31.01 68.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.305 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . 0.455 ' CE ' HG13 ' A' ' 106' ' ' ILE . 0.1 OUTLIER -48.99 -30.95 6.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.411 1.069 . . . . 0.0 109.265 -179.963 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . . . . . . . . . 2.7 p -51.13 -30.11 9.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.263 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . . . . . . . . . . . -66.81 -39.24 87.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.548 1.155 . . . . 0.0 109.289 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 6.8 tp10 -69.1 -40.22 78.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 110.329 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 3.3 tp-100 -65.05 -41.68 94.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.408 1.068 . . . . 0.0 110.312 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 5.7 t -68.28 -35.87 72.79 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 O-C-N 124.532 1.145 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -65.65 -39.62 91.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.982 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 19.8 mmtt -75.15 -30.18 60.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . 0.528 ' HB2' ' CE1' ' A' ' 132' ' ' PHE . . . -68.41 -43.44 77.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -68.0 79.74 0.22 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.154 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -80.17 -44.06 20.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 0.0 109.311 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . 0.435 ' ND2' ' N ' ' A' ' 120' ' ' GLY . 1.2 p-10 -50.31 -42.45 52.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . 0.435 ' N ' ' ND2' ' A' ' 119' ' ' ASN . . . 86.37 114.68 0.9 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.542 1.151 . . . . 0.0 111.023 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 27.2 p-10 -178.36 -42.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 0.763 . . . . 0.0 109.243 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . 0.429 ' C ' ' CD2' ' A' ' 123' ' ' TYR . . . 95.08 35.59 5.74 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.512 1.132 . . . . 0.0 110.939 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.429 ' CD2' ' C ' ' A' ' 122' ' ' GLY . 93.4 m-85 -158.14 158.08 33.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.55 0.794 . . . . 0.0 110.991 179.924 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 10.6 pt -151.12 177.99 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 31.3 p -136.92 -177.32 4.7 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 0.0 110.357 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -75.04 -38.62 61.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -68.71 -43.24 76.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 110.289 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . 0.44 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 38.1 tt0 -66.42 -34.3 77.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.31 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 49.6 t80 -73.55 -34.93 65.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 111.01 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 8.9 tt -70.9 -55.28 8.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.15 . . . . 0.0 109.319 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.18 -36.86 78.54 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 0.0 110.287 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . 0.528 ' CE1' ' HB2' ' A' ' 116' ' ' ALA . 41.4 t80 -63.18 -31.98 73.25 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.478 1.111 . . . . 0.0 110.971 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 47.8 t -71.34 -35.86 71.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 1.152 . . . . 0.0 110.008 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.31 -0.255 . . . . 0.0 110.31 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -59.46 -48.88 79.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.425 ' O ' ' N ' ' A' ' 8' ' ' GLU . 5.8 mt -40.72 -60.23 1.2 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.53 1.144 . . . . 0.0 109.33 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.748 ' CD1' ' CE1' ' A' ' 58' ' ' PHE . 1.9 t80 -47.99 -35.53 11.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.143 . . . . 0.0 110.98 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 4' ' ' ALA . 5.1 tmtt? -73.69 -31.27 63.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.433 1.083 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . 0.425 ' N ' ' O ' ' A' ' 5' ' ' LEU . 9.7 tt0 -69.78 -60.21 2.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 110.237 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.453 HD12 ' CD2' ' A' ' 25' ' ' PHE . 0.5 OUTLIER -42.63 -31.81 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 109.27 -179.932 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.401 ' N ' HG22 ' A' ' 9' ' ' ILE . 5.4 t0 -76.19 71.19 2.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.26 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 76.9 t -72.46 -30.82 35.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 109.275 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -61.88 -26.34 68.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.402 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 79.16 96.15 0.28 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.438 1.086 . . . . 0.0 111.028 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 27.1 t0 -153.12 -47.96 0.1 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.489 0.758 . . . . 0.0 109.306 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 97.69 -2.81 60.61 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.457 1.098 . . . . 0.0 110.988 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -122.0 161.12 23.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.451 0.736 . . . . 0.0 109.335 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.527 ' CG1' ' N ' ' A' ' 18' ' ' SER . 1.0 OUTLIER -121.05 169.6 12.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.127 . . . . 0.0 109.328 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' SER . . . . . 0.527 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 20.7 p -136.08 176.67 8.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.484 1.115 . . . . 0.0 109.992 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.474 ' C ' ' CD1' ' A' ' 19' ' ' TYR . 0.3 OUTLIER -56.9 -43.05 80.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 111.009 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 7.8 mt-10 -76.11 -33.38 59.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -72.86 -44.07 61.81 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.47 ' CG1' HD13 ' A' ' 38' ' ' LEU . 10.0 p -64.83 -46.12 92.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.578 1.174 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.436 ' N ' HG11 ' A' ' 22' ' ' VAL . 0.0 OUTLIER -67.46 -32.76 73.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.57 1.169 . . . . 0.0 109.355 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -70.44 -39.54 74.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.335 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.453 ' CD2' HD12 ' A' ' 9' ' ' ILE . 35.9 t80 -63.13 -59.13 5.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 110.965 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 7.6 p -55.17 -42.73 67.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 16.0 t -45.03 -35.84 3.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.05 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.5 tttt -43.87 -29.48 0.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -74.5 -75.32 0.16 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 109.297 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.432 ' HB3' ' NH1' ' A' ' 30' ' ' ARG . 5.1 mmm180 -128.38 -170.59 2.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.242 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -148.29 51.8 1.01 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 4.8 mm -109.02 -70.58 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 7.6 mttt -133.0 34.24 3.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 5.9 p-10 -65.44 -49.25 69.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 1.086 . . . . 0.0 109.273 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -62.49 -39.74 94.44 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.481 1.113 . . . . 0.0 110.332 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 7.1 tp60 -70.8 -59.89 2.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.223 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 3.9 tt -50.76 -57.17 9.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.575 1.172 . . . . 0.0 109.292 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.47 HD13 ' CG1' ' A' ' 22' ' ' VAL . 0.9 OUTLIER -51.52 -61.23 2.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 109.336 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 58.9 tt0 -40.76 -43.83 2.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.421 1.075 . . . . 0.0 110.368 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.05 -59.96 4.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.355 179.922 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 5.6 mm -48.07 -60.43 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.225 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . 0.447 ' O ' ' N ' ' A' ' 45' ' ' ILE . 18.0 t80 -47.37 -59.41 3.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 111.019 -179.92 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -44.42 -43.13 7.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.534 1.146 . . . . 0.0 109.356 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 4.6 m -63.47 -38.81 92.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 109.981 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.471 HD11 ' CD2' ' A' ' 61' ' ' PHE . 18.5 mt -74.91 -60.2 2.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.432 1.083 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -42.54 105.72 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -98.39 -33.84 10.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -82.3 -47.75 12.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.42 1.075 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 103.27 28.69 6.0 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.512 1.132 . . . . 0.0 110.977 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -75.79 -21.49 57.32 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.469 0.746 . . . . 0.0 109.317 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 69.94 29.34 70.88 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.498 1.124 . . . . 0.0 110.999 179.9 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 11.1 mt-10 -136.7 174.49 10.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 0.767 . . . . 0.0 110.272 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . 0.573 ' CD1' ' CD2' ' A' ' 61' ' ' PHE . 17.3 mt -148.29 162.42 6.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 0.0 109.253 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . 0.476 ' N ' ' CG2' ' A' ' 53' ' ' ILE . 2.5 p30 -132.85 -174.47 3.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.253 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 77.9 mt-30 -57.66 -52.84 63.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 0.0 110.232 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 -63.38 -60.48 3.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -46.91 -40.48 14.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 110.349 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.748 ' CE1' ' CD1' ' A' ' 6' ' ' PHE . 22.0 t80 -66.69 -42.19 86.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 110.995 179.928 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -56.27 -44.28 79.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.17 -31.42 60.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.543 1.152 . . . . 0.0 109.279 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . 0.573 ' CD2' ' CD1' ' A' ' 53' ' ' ILE . 10.7 t80 -61.87 -47.5 84.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 110.994 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 12.4 t80 . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.454 1.097 . . . . 0.0 111.034 179.973 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 1.4 mttp . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 41.0 mt -63.46 -29.88 48.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -63.83 -55.19 26.07 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.529 1.143 . . . . 0.0 111.024 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.45 HD13 ' CD1' ' A' ' 81' ' ' TYR . 3.5 tm? -64.98 -30.11 71.07 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.473 0.749 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 5.1 tptm -65.11 -43.93 90.4 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 109.347 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 42.4 t -64.28 -53.17 46.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -49.15 -51.94 29.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.45 1.094 . . . . 0.0 109.337 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.45 ' CD1' HD13 ' A' ' 77' ' ' LEU . 1.7 m-30 -59.92 -35.88 75.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.142 . . . . 0.0 111.032 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.446 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 2.0 tmtt? -66.73 -32.99 74.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 8.9 tp -72.08 -41.68 67.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.574 1.171 . . . . 0.0 109.302 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 29.4 mtt -52.33 -46.06 65.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.443 1.089 . . . . 0.0 110.991 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -71.66 94.14 1.32 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 11.2 p -89.88 -3.85 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.427 1.079 . . . . 0.0 109.255 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -79.97 -23.53 41.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 70.61 61.92 3.89 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.504 1.128 . . . . 0.0 110.991 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -119.83 -41.96 2.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 0.762 . . . . 0.0 109.311 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 101.31 0.1 53.92 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.515 1.135 . . . . 0.0 110.972 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -122.17 163.01 20.29 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.467 0.745 . . . . 0.0 109.25 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 15.4 mt -136.5 161.41 35.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.31 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 72.1 p -126.34 165.37 19.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.571 1.169 . . . . 0.0 110.461 179.94 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.6 pttt -64.3 -29.96 71.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . 0.417 ' O ' ' CB ' ' A' ' 99' ' ' SER . 2.4 tt0 -74.75 -41.07 60.78 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.522 1.139 . . . . 0.0 110.223 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 54.8 tt0 -69.33 -36.83 77.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.243 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 2.4 t -71.85 -58.83 4.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.369 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.1 t -56.76 -29.59 62.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.573 1.171 . . . . 0.0 110.385 179.936 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 99' ' ' SER . . . . . 0.417 ' CB ' ' O ' ' A' ' 95' ' ' GLU . 3.5 m -68.46 -59.23 3.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 0.0 109.946 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -58.82 -36.3 74.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.133 . . . . 0.0 111.022 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.561 ' CE2' HG12 ' A' ' 109' ' ' VAL . 2.8 m-85 -74.98 -29.46 60.91 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.42 1.075 . . . . 0.0 111.014 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 101' ' ' PHE . 4.7 tttt -40.1 -30.21 0.09 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.267 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . 0.43 ' N ' ' C ' ' A' ' 101' ' ' PHE . 0.6 OUTLIER -45.72 -39.6 8.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.546 1.154 . . . . 0.0 109.354 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 1.5 m80 -97.21 -44.21 7.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.107 . . . . 0.0 109.632 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 95.23 21.32 25.29 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.516 1.135 . . . . 0.0 111.042 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -74.49 79.23 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.498 0.763 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.453 ' O ' ' CB ' ' A' ' 110' ' ' ALA . 6.8 pt-20 -49.38 -29.91 6.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 110.223 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 2.1 mttt -43.93 -59.98 2.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 109.285 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . 0.561 HG12 ' CE2' ' A' ' 101' ' ' PHE . 1.5 t -49.04 -34.46 6.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.327 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . 0.453 ' CB ' ' O ' ' A' ' 107' ' ' GLU . . . -61.24 -39.9 92.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -73.8 -32.62 63.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 110.339 179.92 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -68.37 -42.38 79.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 110.246 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 14.9 p -72.19 -36.48 56.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.36 -43.65 98.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.088 . . . . 0.0 110.952 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.2 -31.93 61.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.433 1.083 . . . . 0.0 109.265 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . 0.437 ' HA ' ' CE1' ' A' ' 132' ' ' PHE . . . -55.55 -47.88 75.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 2.4 t70 -45.46 -66.0 0.46 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 71.07 -60.76 0.5 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.566 1.166 . . . . 0.0 109.296 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 15.6 m120 -42.23 -50.15 4.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 109.272 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 100.22 41.52 2.78 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.42 1.075 . . . . 0.0 111.002 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -101.28 -58.0 1.97 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 0.741 . . . . 0.0 109.302 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 134.75 -23.1 3.59 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.453 1.095 . . . . 0.0 111.038 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 48.0 p90 -126.99 150.41 49.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 0.742 . . . . 0.0 111.022 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 21.8 pt -135.4 -171.39 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 109.228 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 11.3 p -129.74 -175.74 3.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 110.384 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 15.8 mt -75.14 -44.98 43.89 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.428 1.08 . . . . 0.0 109.247 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -63.21 -47.78 81.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.376 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 73.6 tt0 -57.98 -42.58 85.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.325 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 77.6 t80 -69.45 -30.25 68.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 111.017 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 5.7 tp -70.03 -56.27 7.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.343 179.933 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -59.93 -34.45 73.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 110.303 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . 0.437 ' CE1' ' HA ' ' A' ' 116' ' ' ALA . 5.0 t80 -57.41 -30.32 64.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 0.0 111.024 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 9.1 p -53.03 -30.59 36.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.119 . . . . 0.0 110.033 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 109.32 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.363 -0.236 . . . . 0.0 110.363 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -42.94 -33.42 0.79 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.335 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.6 mt -65.98 -59.02 4.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.288 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.607 ' CE2' ' CG2' ' A' ' 17' ' ' VAL . 0.2 OUTLIER -55.7 -32.02 62.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.913 -179.924 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -74.82 -39.11 61.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.568 1.168 . . . . 0.0 109.379 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.6 tt0 -58.88 -49.28 78.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.31 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.45 ' O ' ' N ' ' A' ' 11' ' ' VAL . 0.4 OUTLIER -46.7 -41.71 5.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 109.296 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 13' ' ' GLY . 8.7 m-20 -65.52 76.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 9' ' ' ILE . 68.9 t -47.41 -36.54 4.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.555 1.159 . . . . 0.0 109.322 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . 0.44 ' OD1' ' N ' ' A' ' 12' ' ' ASN . 5.6 p-10 -77.89 -33.16 52.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . 0.444 ' N ' ' O ' ' A' ' 10' ' ' ASP . . . 76.62 65.43 1.99 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.522 1.139 . . . . 0.0 110.968 179.923 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 25.8 p-10 -107.75 -31.91 7.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 0.745 . . . . 0.0 109.323 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 105.31 28.93 5.31 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.484 1.115 . . . . 0.0 111.052 -179.942 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.489 ' CB ' ' O ' ' A' ' 53' ' ' ILE . . . -149.21 164.59 34.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.537 0.787 . . . . 0.0 109.339 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.607 ' CG2' ' CE2' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -121.62 -172.44 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 109.297 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 24.4 p -157.29 169.44 24.75 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.521 1.138 . . . . 0.0 109.973 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.522 ' N ' ' CZ ' ' A' ' 42' ' ' PHE . 6.3 t80 -52.5 -46.1 66.49 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 0.0 110.939 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.409 ' CG ' ' N ' ' A' ' 21' ' ' GLU . 4.0 pt-20 -70.53 -41.16 72.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 110.303 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.411 ' HB3' ' CG1' ' A' ' 17' ' ' VAL . 6.8 mt-10 -66.08 -34.38 77.93 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 110.275 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.429 ' CG1' HD12 ' A' ' 38' ' ' LEU . 17.1 t -67.88 -58.95 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.343 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.511 ' CB ' ' CD2' ' A' ' 38' ' ' LEU . 11.8 pttp -53.63 -34.2 57.71 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.14 -44.27 84.66 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.425 1.078 . . . . 0.0 109.291 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 37.6 t80 -62.47 -56.92 13.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . 0.452 ' CG2' ' HA ' ' A' ' 23' ' ' LYS . 27.9 m -56.51 -43.89 79.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.254 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.436 ' C ' ' N ' ' A' ' 29' ' ' LYS . 46.7 t -40.84 -40.65 1.4 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.015 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 27' ' ' SER . 0.1 OUTLIER -40.21 -30.41 0.1 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.138 . . . . 0.0 109.32 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.436 ' N ' ' C ' ' A' ' 27' ' ' SER . 1.8 tttp -86.56 -77.4 0.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 6.4 mmm180 -146.34 -168.85 3.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 110.29 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -147.7 53.5 1.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.105 . . . . 0.0 109.342 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 5.0 tp -88.55 60.91 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 109.353 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER 57.09 47.39 17.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.582 1.176 . . . . 0.0 109.264 179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.422 ' C ' ' N ' ' A' ' 36' ' ' GLN . 4.1 t30 -74.8 -43.91 52.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.142 . . . . 0.0 109.276 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.4 pt-20 -39.74 -29.83 0.07 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.118 . . . . 0.0 110.275 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.422 ' N ' ' C ' ' A' ' 34' ' ' ASN . 36.0 tp60 -65.35 -60.17 3.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -67.44 -56.48 9.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.511 ' CD2' ' CB ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -41.29 -53.86 3.13 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.585 1.178 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 25.8 tm0? -61.55 -40.98 96.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.321 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.9 tp -53.99 -52.1 61.82 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.504 1.128 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . 0.54 HG21 ' CE2' ' A' ' 61' ' ' PHE . 0.0 OUTLIER -68.74 -34.25 63.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.243 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . 0.522 ' CZ ' ' N ' ' A' ' 19' ' ' TYR . 17.3 t80 -54.31 -56.61 16.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 111.008 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.86 -39.41 87.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.112 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 3.4 t -51.27 -52.26 46.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 110.034 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.425 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.9 mm -75.31 -60.08 2.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 24.2 t0 -49.57 95.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.294 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -81.72 -53.01 6.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . 0.423 ' N ' ' OD1' ' A' ' 48' ' ' ASP . 0.4 OUTLIER -59.86 -39.57 85.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 84.29 36.29 12.95 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.506 1.129 . . . . 0.0 111.013 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . 0.453 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 4.2 p-10 -72.01 -9.57 58.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.402 0.707 . . . . 0.0 109.253 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 75.01 3.41 68.55 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.517 1.136 . . . . 0.0 111.038 -179.939 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . 0.436 ' O ' ' ND2' ' A' ' 50' ' ' ASN . 10.7 mt-10 -133.46 163.56 29.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.409 0.711 . . . . 0.0 110.328 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . 0.489 ' O ' ' CB ' ' A' ' 16' ' ' ALA . 0.9 OUTLIER -135.28 177.66 6.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.334 179.942 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -123.35 -172.93 2.61 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.581 ' CG ' ' CE1' ' A' ' 6' ' ' PHE . 83.6 mt-30 -61.56 -45.59 93.5 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.468 1.105 . . . . 0.0 110.384 179.939 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -60.57 -60.1 4.34 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.462 1.101 . . . . 0.0 109.299 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -48.39 -38.87 20.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.604 1.19 . . . . 0.0 110.352 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 11.3 t80 -65.75 -42.28 91.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 1.164 . . . . 0.0 111.03 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.82 -42.79 94.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.152 . . . . 0.0 109.287 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -72.19 -30.2 64.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . 0.54 ' CE2' HG21 ' A' ' 41' ' ' ILE . 28.0 t80 -65.0 -48.45 73.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 111.031 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 39.0 t80 . . . . . 0 C--N 1.324 -0.542 0 O-C-N 124.571 1.169 . . . . 0.0 111.004 179.937 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . 0.406 ' HG3' ' N ' ' A' ' 75' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.484 ' O ' ' CG2' ' A' ' 79' ' ' VAL . 0.3 OUTLIER -66.2 -29.93 48.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 109.325 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -71.85 -51.88 13.72 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.9 tp -62.33 -34.74 77.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 0.782 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 4.3 ttmm -74.6 -35.24 62.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.361 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . 0.484 ' CG2' ' O ' ' A' ' 75' ' ' ILE . 2.6 t -63.04 -42.69 97.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 0.0 109.347 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -71.27 -50.65 30.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.536 1.147 . . . . 0.0 109.3 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.597 ' CE1' ' CD1' ' A' ' 129' ' ' PHE . 45.7 t80 -49.65 -44.43 47.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 111.057 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.505 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -74.87 -33.64 62.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.347 179.951 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 7.2 tt -62.17 -31.12 71.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.589 1.18 . . . . 0.0 109.336 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 84' ' ' MET . . . . . 0.426 ' O ' ' N ' ' A' ' 86' ' ' VAL . 27.7 ttt -61.87 -49.21 77.13 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.983 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.1 m-20 -54.13 91.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . 0.426 ' N ' ' O ' ' A' ' 84' ' ' MET . 8.4 p -91.66 -11.99 9.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.334 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -78.73 -40.46 33.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 94.87 67.18 1.01 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.559 1.162 . . . . 0.0 111.034 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -134.02 -48.9 0.8 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 0.766 . . . . 0.0 109.338 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . 0.486 ' O ' ' CD1' ' A' ' 126' ' ' LEU . . . 98.31 44.51 2.54 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.538 1.149 . . . . 0.0 111.045 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -159.79 150.8 19.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.531 0.783 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -122.38 171.92 8.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 109.283 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.5 p -137.16 171.3 14.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 110.384 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . 0.439 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -64.11 -35.59 81.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 18.2 tt0 -69.06 -50.05 51.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 0.0 110.286 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 27.4 mt-10 -60.79 -60.01 4.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 110.347 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . 0.401 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.7 OUTLIER -50.47 -43.61 23.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.078 . . . . 0.0 109.305 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 98' ' ' THR . . . . . 0.439 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 5.2 m -61.98 -35.25 77.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.414 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -70.2 -59.24 3.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.63 1.206 . . . . 0.0 110.023 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -50.22 -40.99 49.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.548 ' CD2' HG21 ' A' ' 109' ' ' VAL . 5.3 m-85 -75.13 -31.25 61.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 111.015 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -42.55 -33.02 0.63 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -48.2 -42.35 29.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.543 1.152 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 87.3 m-70 -81.38 -51.16 8.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.639 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 98.28 19.78 22.36 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.515 1.135 . . . . 0.0 111.003 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 108' ' ' LYS . 47.6 pt -81.4 68.4 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.526 0.78 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.45 ' O ' ' N ' ' A' ' 110' ' ' ALA . 0.0 OUTLIER -39.62 -27.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.276 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 106' ' ' ILE . 0.1 OUTLIER -49.22 -30.31 6.86 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.444 1.09 . . . . 0.0 109.325 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . 0.548 HG21 ' CD2' ' A' ' 101' ' ' PHE . 0.8 OUTLIER -65.13 -33.58 64.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 109.277 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -61.18 -38.95 88.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.326 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -71.83 -45.93 59.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.304 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -61.91 -34.27 75.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.279 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 15.6 t -70.88 -45.84 71.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.364 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.85 -39.61 78.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 111.006 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 2.1 mptp? -75.39 -32.53 60.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.334 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . 0.42 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -56.66 -57.07 13.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.301 179.918 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -65.79 77.71 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . 0.42 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -81.32 -36.42 29.78 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.543 1.152 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 1.8 p-10 -58.8 -29.56 66.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 0.0 109.302 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 80.99 110.99 0.32 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.447 1.092 . . . . 0.0 111.03 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 28.7 p-10 -176.91 -44.66 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.464 0.743 . . . . 0.0 109.314 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 98.26 35.02 5.15 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.501 1.125 . . . . 0.0 110.963 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 78.3 m-85 -153.69 168.53 25.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.45 0.736 . . . . 0.0 110.926 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . 0.446 ' CG2' ' N ' ' A' ' 125' ' ' THR . 1.0 OUTLIER -151.62 163.32 2.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 0.0 109.285 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 125' ' ' THR . . . . . 0.446 ' N ' ' CG2' ' A' ' 124' ' ' ILE . 8.0 p -124.39 -173.05 2.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.412 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . 0.486 ' CD1' ' O ' ' A' ' 90' ' ' GLY . 0.5 OUTLIER -75.18 -54.51 6.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -55.67 -39.92 71.6 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.442 1.089 . . . . 0.0 110.267 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 70.3 tt0 -69.88 -43.18 72.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . 0.597 ' CD1' ' CE1' ' A' ' 81' ' ' TYR . 41.3 t80 -60.18 -32.41 71.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 0.0 111.031 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 1.6 tp -74.11 -59.49 2.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -51.82 -30.72 24.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 110.244 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 36.9 t80 -71.88 -29.87 64.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 110.948 -179.908 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 15.4 p -64.18 -29.84 70.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.968 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.458 1.099 . . . . 0.0 109.28 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.238 -0.282 . . . . 0.0 110.238 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -53.07 -39.43 63.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.7 mp -68.13 -55.92 10.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.557 ' CD1' ' C ' ' A' ' 6' ' ' PHE . 0.7 OUTLIER -45.97 -37.98 7.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.995 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . 0.426 ' O ' ' N ' ' A' ' 10' ' ' ASP . 2.8 tmtm? -75.89 -50.82 13.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.276 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 -47.89 -41.94 25.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.369 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.569 HG13 ' CD2' ' A' ' 25' ' ' PHE . 2.6 mm -66.44 -31.15 52.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.426 ' N ' ' O ' ' A' ' 7' ' ' LYS . 0.6 OUTLIER -77.78 54.92 1.31 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.299 -179.954 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.407 ' O ' ' C ' ' A' ' 12' ' ' ASN . 67.6 t -43.35 -57.76 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.334 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . 0.407 ' C ' ' O ' ' A' ' 11' ' ' VAL . 0.6 OUTLIER -39.9 -40.41 0.99 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.279 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 85.33 82.82 1.06 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.428 1.08 . . . . 0.0 111.02 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.4 ' OD1' ' OD1' ' A' ' 12' ' ' ASN . 0.0 OUTLIER -137.31 -48.01 0.58 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 0.777 . . . . 0.0 109.282 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 107.99 31.34 3.63 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.465 1.103 . . . . 0.0 111.041 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -145.29 167.11 23.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 0.767 . . . . 0.0 109.313 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.476 ' CG2' ' CE2' ' A' ' 6' ' ' PHE . 2.6 t -124.42 165.49 21.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' SER . . . . . 0.429 ' O ' ' CG1' ' A' ' 22' ' ' VAL . 2.2 p -130.91 169.2 16.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.008 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.45 ' O ' HG12 ' A' ' 22' ' ' VAL . 2.7 t80 -55.62 -46.27 77.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.45 1.094 . . . . 0.0 111.009 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.428 ' HG3' ' N ' ' A' ' 21' ' ' GLU . 1.7 pt-20 -74.07 -30.36 62.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 110.3 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.428 ' N ' ' HG3' ' A' ' 20' ' ' GLU . 1.4 tt0 -72.39 -53.04 13.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.29 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.486 HG13 ' CD2' ' A' ' 38' ' ' LEU . 5.2 p -58.06 -42.17 82.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 109.367 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.455 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -67.99 -32.67 73.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.541 1.151 . . . . 0.0 109.295 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.455 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -73.38 -30.11 63.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.555 1.159 . . . . 0.0 109.315 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.569 ' CD2' HG13 ' A' ' 9' ' ' ILE . 4.3 t80 -69.44 -57.25 5.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 111.006 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . 0.455 ' CG1' HD13 ' A' ' 38' ' ' LEU . 11.3 p -62.59 -35.26 69.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.432 ' N ' HG13 ' A' ' 26' ' ' VAL . 0.4 OUTLIER -52.48 -40.81 62.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 110.034 179.971 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.83 -34.37 0.93 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.43 1.081 . . . . 0.0 109.342 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.8 tttt -74.73 -71.39 0.35 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.359 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 8.9 mmt85 -144.54 -173.22 3.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.108 . . . . 0.0 110.248 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.92 57.43 1.48 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 109.334 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 1.3 pp -91.1 55.27 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 -179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 53.0 51.92 14.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.402 ' O ' ' C ' ' A' ' 35' ' ' GLU . 1.2 t-20 -75.16 -42.01 56.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.256 -179.917 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.499 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 1.6 tm-20 -38.97 -33.95 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.147 . . . . 0.0 110.33 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 6.4 tm0? -66.54 -61.2 2.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.097 . . . . 0.0 110.281 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 40' ' ' LEU . 0.8 OUTLIER -64.22 -60.49 3.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.486 ' CD2' HG13 ' A' ' 22' ' ' VAL . 4.2 tt -40.7 -55.67 2.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.499 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 18.1 tm0? -54.98 -40.96 70.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.545 1.153 . . . . 0.0 110.257 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 37' ' ' LEU . 0.3 OUTLIER -61.03 -60.92 3.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 109.33 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 4.9 mt -51.95 -60.63 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.128 . . . . 0.0 109.267 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . 0.486 ' CE1' ' OD2' ' A' ' 46' ' ' ASP . 32.0 t80 -40.06 -56.45 1.86 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 0.0 111.01 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -53.17 -48.68 67.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 9.1 t -53.05 -52.11 59.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 110.024 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.446 ' O ' ' N ' ' A' ' 47' ' ' ALA . 78.9 mt -64.89 -60.04 3.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 0.0 109.321 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . 0.486 ' OD2' ' CE1' ' A' ' 42' ' ' PHE . 0.8 OUTLIER -48.53 94.48 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -80.37 -42.08 23.49 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -74.18 -40.33 62.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 87.57 29.69 20.81 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.515 1.134 . . . . 0.0 111.019 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 4.7 p30 -66.58 -10.53 46.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 0.759 . . . . 0.0 109.331 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 79.23 -4.51 62.57 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.5 1.125 . . . . 0.0 111.061 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . 0.403 ' CB ' ' O ' ' A' ' 17' ' ' VAL . 1.8 mp0 -131.05 169.85 15.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 0.804 . . . . 0.0 110.28 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -143.21 -173.69 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.107 . . . . 0.0 109.272 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 14.3 p30 -130.02 177.98 6.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.317 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.493 ' HA ' ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -55.16 -30.0 58.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.238 -179.935 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 43.3 t-20 -70.98 -60.57 2.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -58.85 -32.46 69.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 110.364 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 57.4 t80 -71.52 -37.14 71.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 110.955 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -65.71 -47.39 75.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.581 1.175 . . . . 0.0 109.314 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.53 -38.48 77.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -60.81 -52.27 65.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 111.022 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 61.2 t80 . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.471 1.107 . . . . 0.0 110.945 179.97 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 2.7 pt -63.32 -29.84 48.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.25 -179.904 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -62.58 -58.03 13.97 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.505 1.128 . . . . 0.0 111.012 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.547 HD12 ' CZ ' ' A' ' 129' ' ' PHE . 1.2 tm? -61.39 -33.9 74.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.319 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 12.0 tmtt? -61.67 -54.29 44.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.339 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 79.3 t -53.22 -59.1 1.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.346 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -43.66 -59.71 2.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.445 ' CD1' HD11 ' A' ' 77' ' ' LEU . 0.3 OUTLIER -45.42 -45.15 12.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.158 . . . . 0.0 111.093 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.472 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -64.22 -37.26 86.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.272 179.965 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.89 -49.21 77.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.576 1.173 . . . . 0.0 109.296 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.39 -50.59 64.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 111.016 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -58.26 93.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.252 -179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 7.4 p -82.26 -10.34 12.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -74.41 -33.89 63.12 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 78.28 72.07 1.18 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.575 1.172 . . . . 0.0 110.998 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -136.45 -47.19 0.62 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.514 0.773 . . . . 0.0 109.258 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 104.59 22.26 8.66 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.443 1.089 . . . . 0.0 110.995 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 3.4 pttt -140.33 173.63 11.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 0.768 . . . . 0.0 109.274 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -154.48 167.74 29.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 109.228 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.6 p -126.91 174.52 8.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 110.357 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.91 -31.09 71.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.577 1.173 . . . . 0.0 109.281 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -74.09 -38.44 63.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 110.341 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 39.3 tt0 -74.84 -44.92 46.55 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.399 1.062 . . . . 0.0 110.377 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . 0.421 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.4 OUTLIER -61.58 -44.48 98.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.606 1.191 . . . . 0.0 109.284 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 98' ' ' THR . . . . . 0.482 ' O ' ' CG ' ' A' ' 102' ' ' LYS . 6.5 t -73.13 -29.96 63.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.387 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 3.7 m -69.62 -40.25 76.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.041 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -75.2 -46.89 31.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.551 1.157 . . . . 0.0 111.003 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.477 ' CE2' HG22 ' A' ' 109' ' ' VAL . 6.2 m-85 -68.15 -29.92 68.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.14 . . . . 0.0 110.968 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . 0.482 ' CG ' ' O ' ' A' ' 98' ' ' THR . 0.1 OUTLIER -42.75 -37.97 1.94 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.098 . . . . 0.0 109.328 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.46 -40.82 8.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 109.322 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -81.7 -51.14 8.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.13 . . . . 0.0 109.553 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 95.42 11.66 55.38 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.49 1.119 . . . . 0.0 111.021 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 108' ' ' LYS . 42.3 pt -68.58 74.66 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 0.761 . . . . 0.0 109.32 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.471 ' O ' ' CB ' ' A' ' 110' ' ' ALA . 0.0 OUTLIER -39.26 -28.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.115 . . . . 0.0 110.314 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 106' ' ' ILE . 0.0 OUTLIER -48.85 -54.5 15.0 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . 0.482 ' O ' ' CG2' ' A' ' 113' ' ' VAL . 0.5 OUTLIER -47.33 -30.31 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 -179.952 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . 0.471 ' CB ' ' O ' ' A' ' 107' ' ' GLU . . . -64.45 -42.5 95.93 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.445 1.091 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.419 ' N ' ' O ' ' A' ' 108' ' ' LYS . 0.4 OUTLIER -68.08 -46.45 70.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.105 . . . . 0.0 110.247 -179.976 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 61.9 mt-30 -63.6 -29.78 70.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 110.259 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . 0.482 ' CG2' ' O ' ' A' ' 109' ' ' VAL . 32.0 t -72.15 -45.1 63.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.418 1.074 . . . . 0.0 109.249 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 12.4 mtp -61.26 -40.65 94.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 111.024 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.33 -30.19 60.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . 0.558 ' HB1' ' CZ ' ' A' ' 132' ' ' PHE . . . -58.6 -50.23 74.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.272 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -79.94 84.0 5.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.279 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -95.43 -43.24 8.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.342 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 2.1 p30 -53.41 -36.96 62.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 0.0 109.268 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 87.74 107.74 0.95 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 110.954 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -157.56 -47.93 0.07 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 0.746 . . . . 0.0 109.272 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 121.84 -32.8 4.48 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.564 1.165 . . . . 0.0 110.995 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 29.9 p90 -127.14 156.39 41.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.45 0.735 . . . . 0.0 110.987 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 1.9 pt -121.75 -176.51 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 109.318 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 10.9 p -141.49 -172.59 3.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.1 . . . . 0.0 110.427 179.926 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 1.4 mt -74.77 -41.38 60.15 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -67.51 -49.95 61.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.274 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 72.4 tt0 -58.9 -36.59 74.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 110.256 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . 0.547 ' CZ ' HD12 ' A' ' 77' ' ' LEU . 6.3 t80 -71.03 -37.93 72.59 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 110.966 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.51 -44.33 96.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.353 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -72.28 -32.07 66.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 110.262 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . 0.558 ' CZ ' ' HB1' ' A' ' 116' ' ' ALA . 4.1 t80 -67.77 -35.07 78.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -50.29 -29.78 10.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 110.006 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 2.0 tt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 179.963 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . 0.445 ' C ' ' N ' ' A' ' 5' ' ' LEU . 1.5 mt-10 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 3' ' ' GLU . . . -39.55 -30.69 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.299 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.446 ' O ' ' N ' ' A' ' 8' ' ' GLU . 0.0 OUTLIER -61.38 -58.12 9.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.399 1.062 . . . . 0.0 109.301 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.575 ' CE2' ' HB ' ' A' ' 17' ' ' VAL . 0.7 OUTLIER -41.32 -45.12 2.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 110.986 179.956 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.62 -34.96 60.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 0.0 109.248 -179.92 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 5' ' ' LEU . 7.1 tt0 -50.19 -52.07 38.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.459 1.099 . . . . 0.0 110.283 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.557 ' HB ' ' CE2' ' A' ' 25' ' ' PHE . 0.6 OUTLIER -63.33 -29.4 47.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.238 -179.922 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.412 ' CG ' ' O ' ' A' ' 10' ' ' ASP . 17.3 t70 -78.12 55.99 1.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.419 ' C ' ' N ' ' A' ' 13' ' ' GLY . 4.9 t -62.53 -31.49 52.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 5.9 p30 -44.4 -27.13 0.41 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.562 1.164 . . . . 0.0 109.306 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . 0.419 ' N ' ' C ' ' A' ' 11' ' ' VAL . . . 79.95 115.37 0.28 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.523 1.14 . . . . 0.0 110.968 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 48.8 t0 -179.21 -39.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 0.782 . . . . 0.0 109.279 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 90.46 -11.0 72.74 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.524 1.14 . . . . 0.0 110.923 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -119.91 161.87 20.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 0.756 . . . . 0.0 109.314 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.575 ' HB ' ' CE2' ' A' ' 6' ' ' PHE . 1.3 p -120.89 -172.63 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' SER . . . . . 0.423 ' N ' HG12 ' A' ' 17' ' ' VAL . 27.7 p -149.83 -172.36 4.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 110.006 179.912 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.523 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 20.6 p90 -73.2 -35.1 66.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 111.014 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.523 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 3.6 tt0 -76.39 -42.3 44.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 47.7 mt-10 -68.72 -44.7 73.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.096 . . . . 0.0 110.218 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.485 HG13 ' CD2' ' A' ' 42' ' ' PHE . 9.4 p -62.44 -52.1 64.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 0.0 109.318 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.459 ' HA ' ' CD1' ' A' ' 38' ' ' LEU . 36.4 pttt -60.96 -30.31 70.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 109.317 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -72.82 -40.86 65.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.325 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.557 ' CE2' ' HB ' ' A' ' 9' ' ' ILE . 0.6 OUTLIER -59.41 -50.41 74.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.998 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 4.2 p -70.64 -33.47 53.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.449 ' C ' ' N ' ' A' ' 29' ' ' LYS . 30.3 t -63.72 -42.74 97.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.559 1.162 . . . . 0.0 109.987 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 27' ' ' SER . 0.1 OUTLIER -40.17 -29.94 0.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.414 1.071 . . . . 0.0 109.288 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.449 ' N ' ' C ' ' A' ' 27' ' ' SER . 0.6 OUTLIER -76.21 -71.32 0.39 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.232 -179.942 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 1.6 mtt-85 -138.83 -174.18 3.77 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 110.286 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -135.91 67.19 1.48 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.097 . . . . 0.0 109.276 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -98.2 44.67 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.271 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 59.07 38.17 24.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.403 ' O ' ' C ' ' A' ' 35' ' ' GLU . 2.6 p30 -64.51 -41.74 96.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 109.34 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' A' ' 34' ' ' ASN . 2.0 tm-20 -38.83 -42.77 0.86 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.285 179.927 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 7.7 tt0 -68.35 -62.11 1.54 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 110.31 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -49.16 -60.43 2.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.399 1.062 . . . . 0.0 109.27 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.472 ' CD2' HG12 ' A' ' 22' ' ' VAL . 0.7 OUTLIER -49.2 -41.57 37.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.321 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 17.3 mt-30 -59.8 -34.14 72.65 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.156 . . . . 0.0 110.245 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.27 -61.03 1.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.872 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 12.6 tt -56.5 -60.49 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . 0.485 ' CD2' HG13 ' A' ' 22' ' ' VAL . 35.4 t80 -42.94 -58.21 2.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 110.982 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 22.9 ttpp -55.02 -43.11 73.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -54.67 -60.27 3.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.002 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 2.4 mp -58.52 -48.6 85.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 109.28 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 5.6 t0 -82.91 87.45 6.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.309 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -105.06 -20.51 13.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.235 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . 0.403 ' OD1' ' C ' ' A' ' 48' ' ' ASP . 0.6 OUTLIER -60.18 -20.02 56.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 82.78 49.5 5.07 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.546 1.154 . . . . 0.0 110.972 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -101.49 -37.57 8.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.465 0.744 . . . . 0.0 109.308 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 81.19 -7.75 59.59 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.491 1.119 . . . . 0.0 111.035 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 23.5 mt-10 -129.41 172.36 11.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 0.788 . . . . 0.0 110.29 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . 0.458 HG13 ' CG1' ' A' ' 17' ' ' VAL . 0.5 OUTLIER -147.02 177.58 1.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.295 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . 0.473 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 2.4 p30 -130.07 -175.55 3.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 59.4 mt-30 -53.01 -52.62 57.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.128 . . . . 0.0 110.336 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 21.4 t30 -66.55 -59.5 3.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 109.227 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -49.6 -30.16 8.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.158 . . . . 0.0 110.346 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.473 ' CB ' ' O ' ' A' ' 54' ' ' ASP . 14.7 t80 -73.91 -45.65 49.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.115 . . . . 0.0 111.036 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -56.86 -43.93 81.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.454 1.096 . . . . 0.0 109.314 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 10.7 mttt -70.49 -44.87 66.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 1.145 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -54.47 -35.23 62.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 0.0 110.947 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 5.0 t80 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.996 -179.958 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.346 -0.612 . . . . 0.0 109.346 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 23.0 mt -65.95 -31.97 56.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.407 1.067 . . . . 0.0 109.215 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -70.79 -54.14 10.34 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.556 1.16 . . . . 0.0 110.975 -179.901 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.8 tp -59.96 -30.99 69.47 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.462 0.743 . . . . 0.0 109.297 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 7.8 mtmt -73.01 -39.15 66.27 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.108 . . . . 0.0 109.357 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 2.9 t -60.52 -45.47 96.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.545 1.153 . . . . 0.0 109.303 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 83' ' ' LEU . 0.1 OUTLIER -63.53 -55.94 19.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.291 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.553 ' CE1' ' CE1' ' A' ' 129' ' ' PHE . 0.3 OUTLIER -43.99 -45.57 7.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 111.005 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.48 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -73.32 -30.15 63.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.405 1.066 . . . . 0.0 109.29 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 80' ' ' LEU . 1.0 OUTLIER -64.37 -31.67 72.97 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.325 179.947 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 33.6 mtt -69.8 -47.3 63.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 1.16 . . . . 0.0 110.966 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.8 t0 -80.79 91.7 5.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.102 . . . . 0.0 109.317 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 14.8 p -105.19 13.23 7.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 109.354 179.942 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -91.54 -36.01 13.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 100.11 58.47 0.87 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.478 1.111 . . . . 0.0 111.051 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 37.9 t0 -107.46 -57.46 2.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.534 0.785 . . . . 0.0 109.233 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 113.38 -31.49 6.64 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.493 1.121 . . . . 0.0 110.943 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 1.7 pttt -119.92 157.71 28.2 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.47 0.747 . . . . 0.0 109.295 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . 0.429 ' CD1' ' CD ' ' A' ' 96' ' ' GLU . 4.3 mm? -124.46 165.76 17.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 0.0 109.318 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 79.0 p -126.7 179.49 5.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 110.41 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 10.1 tmtt? -75.1 -35.93 61.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -73.42 -38.21 65.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 110.243 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.429 ' CD ' ' CD1' ' A' ' 92' ' ' LEU . 85.3 tt0 -72.22 -50.98 23.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.348 179.907 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . 0.447 ' CG1' ' N ' ' A' ' 98' ' ' THR . 3.6 p -56.49 -47.84 81.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 98' ' ' THR . . . . . 0.447 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 3.7 t -69.22 -30.05 68.13 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 1.115 . . . . 0.0 110.453 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.22 -45.09 93.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.961 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.7 -40.16 56.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.975 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.543 ' CE2' HG21 ' A' ' 109' ' ' VAL . 1.1 m-85 -63.18 -31.52 72.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.554 1.159 . . . . 0.0 110.974 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 3.0 ttpp -47.0 -42.7 18.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.335 179.921 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -53.86 -34.52 59.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . 0.434 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.2 OUTLIER -74.18 -57.5 3.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 109.567 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.41 -35.46 2.41 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.415 1.072 . . . . 0.0 111.028 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . 0.411 ' O ' ' CG1' ' A' ' 109' ' ' VAL . 12.0 tt -68.17 77.33 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.562 0.801 . . . . 0.0 109.229 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -71.29 -31.42 67.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.241 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 111' ' ' GLU . 13.1 pttt -44.41 -29.96 0.77 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 109.311 -179.95 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . 0.543 HG21 ' CE2' ' A' ' 101' ' ' PHE . 12.4 p -48.43 -34.39 5.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . . . . . . . . . . . -63.6 -36.35 83.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 109.282 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.448 ' N ' ' O ' ' A' ' 108' ' ' LYS . 11.4 tp10 -73.78 -35.27 64.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 110.24 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -66.12 -52.98 43.47 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 110.337 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 8.4 p -66.08 -34.48 70.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.44 1.087 . . . . 0.0 109.37 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 21.6 ttm -62.65 -41.16 98.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.507 1.13 . . . . 0.0 111.033 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 8.6 mttt -74.9 -32.15 61.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.319 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.8 -46.49 81.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.364 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . 0.405 ' C ' ' N ' ' A' ' 119' ' ' ASN . 21.5 t70 -42.84 -67.72 0.25 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 43.85 29.14 0.28 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 109.346 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . 0.405 ' N ' ' C ' ' A' ' 117' ' ' ASP . 24.0 m120 -108.68 -40.93 4.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 102.31 72.76 0.95 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.55 1.156 . . . . 0.0 110.959 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . 0.408 ' N ' ' OD1' ' A' ' 121' ' ' ASP . 5.4 p-10 -172.21 -43.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 0.778 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 86.78 21.51 50.22 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.499 1.125 . . . . 0.0 111.02 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 -122.77 166.71 14.51 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 0.746 . . . . 0.0 111.018 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 3.6 tt -156.36 161.01 2.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 25.8 p -129.22 -175.93 3.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 110.441 179.933 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -73.93 -44.99 53.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.565 1.166 . . . . 0.0 109.331 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.35 -46.88 84.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.148 . . . . 0.0 110.292 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 44.1 tt0 -60.54 -39.24 87.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 110.324 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . 0.553 ' CE1' ' CE1' ' A' ' 81' ' ' TYR . 51.6 t80 -69.61 -32.24 70.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 111.041 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 7.9 tt -66.15 -52.78 45.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.279 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -65.61 -43.12 90.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 110.338 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 4.1 t80 -52.45 -55.51 21.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -50.32 -31.37 14.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.128 . . . . 0.0 110.046 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.283 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 110.249 -0.278 . . . . 0.0 110.249 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -45.61 -34.3 3.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 109.282 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -47.52 -50.26 23.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.417 1.073 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.552 ' CE2' HG13 ' A' ' 17' ' ' VAL . 0.6 OUTLIER -57.41 -33.06 67.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 111.03 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.67 -34.56 62.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 109.363 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.6 tt0 -66.81 -59.8 3.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 110.323 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -44.68 -34.09 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 179.931 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 33.5 t0 -71.23 73.38 0.67 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 70.3 t -48.74 -42.76 13.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 109.259 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.2 m120 -44.58 -48.9 10.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 86.6 56.3 2.27 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.537 1.148 . . . . 0.0 111.024 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -115.24 -36.4 4.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 0.762 . . . . 0.0 109.265 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 103.59 18.09 15.35 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.462 1.102 . . . . 0.0 110.995 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -138.29 174.55 10.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 0.77 . . . . 0.0 109.285 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.552 HG13 ' CE2' ' A' ' 6' ' ' PHE . 5.1 m -138.16 -175.9 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 10.6 p -138.63 163.79 31.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 110.027 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.478 ' HA ' ' CE2' ' A' ' 42' ' ' PHE . 6.8 t80 -46.08 -49.09 16.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.577 1.173 . . . . 0.0 111.038 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 15.6 tt0 -65.83 -40.76 92.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.324 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -66.56 -33.33 75.44 Favored 'General case' 0 C--N 1.323 -0.543 0 O-C-N 124.5 1.125 . . . . 0.0 110.235 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.479 ' CG2' HG22 ' A' ' 17' ' ' VAL . 13.0 t -65.27 -57.61 10.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.421 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.3 OUTLIER -61.07 -29.91 70.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.506 1.129 . . . . 0.0 109.22 -179.906 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.421 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -65.43 -43.19 91.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.142 . . . . 0.0 109.304 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -64.74 -47.2 79.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 1.102 . . . . 0.0 110.997 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 2.1 t -61.93 -37.38 78.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 9.4 t -48.99 -29.63 5.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.519 1.137 . . . . 0.0 109.968 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.09 -29.61 68.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.151 . . . . 0.0 109.265 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -74.32 -79.27 0.09 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 2.2 mmt180 -121.56 -168.47 1.69 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.475 1.11 . . . . 0.0 110.297 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -154.69 47.69 0.57 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 0.0 109.295 -179.929 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 12.6 mt -100.15 -76.12 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.563 1.164 . . . . 0.0 109.336 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.11 38.89 2.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.251 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.503 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 5.6 p-10 -65.63 -37.02 85.38 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.53 1.144 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.462 ' CD ' ' N ' ' A' ' 36' ' ' GLN . 1.5 pp20? -58.77 -51.9 68.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.339 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.462 ' N ' ' CD ' ' A' ' 35' ' ' GLU . 11.1 tt0 -70.73 -60.56 2.18 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.551 1.157 . . . . 0.0 110.258 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -44.8 -55.34 5.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.503 ' CB ' ' O ' ' A' ' 34' ' ' ASN . 3.3 tm? -56.02 -43.25 77.59 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.39 1.056 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 19.9 tt0 -60.54 -31.57 70.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 0.0 110.268 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.71 -60.83 2.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 1.7 tp -54.67 -54.16 25.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.128 . . . . 0.0 109.358 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . 0.478 ' CE2' ' HA ' ' A' ' 19' ' ' TYR . 43.2 t80 -46.32 -59.95 2.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 111.034 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 1.6 mttm -50.6 -39.49 50.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.57 1.169 . . . . 0.0 109.358 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.21 -41.56 96.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 109.941 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.525 HD11 ' CE2' ' A' ' 61' ' ' PHE . 92.8 mt -74.47 -60.37 2.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -45.18 103.99 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -99.53 -43.17 6.62 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 109.26 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -72.3 -55.89 6.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 112.22 27.79 3.81 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.419 1.074 . . . . 0.0 111.061 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -76.76 -22.17 54.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 0.79 . . . . 0.0 109.283 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 69.9 20.34 76.02 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.474 1.109 . . . . 0.0 111.044 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -131.22 163.32 28.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 0.765 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . 0.432 HD13 ' CE2' ' A' ' 61' ' ' PHE . 32.8 mt -141.66 152.32 19.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.559 1.162 . . . . 0.0 109.319 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . 0.405 ' N ' HG23 ' A' ' 53' ' ' ILE . 1.1 p30 -119.99 -176.02 3.1 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.407 1.067 . . . . 0.0 109.271 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 10.9 pt20 -57.64 -43.49 84.93 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.491 1.119 . . . . 0.0 110.321 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -65.9 -61.16 2.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -52.97 -33.44 51.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.158 . . . . 0.0 110.368 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 25.0 t80 -66.43 -50.52 63.11 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.443 1.089 . . . . 0.0 111.039 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -55.19 -39.2 69.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 2.3 mmtt -75.09 -30.1 60.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 179.931 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . 0.525 ' CE2' HD11 ' A' ' 45' ' ' ILE . 12.5 t80 -61.77 -44.17 97.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.436 1.085 . . . . 0.0 111.027 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 2.3 t80 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 110.969 -179.928 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 44.7 tttp . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -58.52 -36.84 61.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.473 1.108 . . . . 0.0 109.349 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -61.26 -55.5 28.92 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.521 1.138 . . . . 0.0 110.96 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 9.7 tt -63.22 -34.1 76.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 0.726 . . . . 0.0 109.341 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 12.5 tttt -59.76 -45.84 91.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 41.1 t -62.79 -53.19 50.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.58 1.175 . . . . 0.0 109.31 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -48.0 -53.6 15.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.58 ' CE2' ' OD2' ' A' ' 85' ' ' ASP . 1.2 t80 -59.29 -34.82 72.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.429 1.081 . . . . 0.0 111.096 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.6 tmtt? -65.49 -33.57 76.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -75.03 -35.41 61.94 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.603 1.189 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 1.5 mtm -71.19 -56.36 6.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 111.027 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . 0.58 ' OD2' ' CE2' ' A' ' 81' ' ' TYR . 3.6 m-20 -72.21 62.23 0.48 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 11.0 p -75.95 -6.96 9.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.5 p-10 -89.57 -43.26 10.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.346 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 96.64 56.49 1.16 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.541 1.15 . . . . 0.0 111.005 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -98.4 -52.18 3.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 0.78 . . . . 0.0 109.281 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 120.67 -40.01 2.27 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.534 1.146 . . . . 0.0 110.967 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.18 154.77 34.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 0.784 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -119.88 171.25 8.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.327 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 30.0 p -129.0 176.04 8.2 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 110.41 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.98 -38.58 76.08 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -72.42 -36.84 68.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.151 . . . . 0.0 110.319 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 40.6 tt0 -72.92 -53.34 11.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 110.354 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . 0.441 ' CG1' ' N ' ' A' ' 98' ' ' THR . 2.0 p -54.66 -47.03 73.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.305 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 98' ' ' THR . . . . . 0.476 ' O ' ' CB ' ' A' ' 102' ' ' LYS . 3.2 t -70.59 -30.06 66.64 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 110.397 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.8 m -66.77 -43.23 84.6 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 109.97 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -75.17 -52.73 10.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 111.037 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.569 ' CD2' HG13 ' A' ' 109' ' ' VAL . 4.4 m-85 -56.79 -50.46 72.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 111.058 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . 0.476 ' CB ' ' O ' ' A' ' 98' ' ' THR . 7.2 tmtm? -46.28 -36.34 6.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 22.4 tttt -52.35 -38.02 57.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.157 . . . . 0.0 109.284 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.5 OUTLIER -82.82 -49.81 9.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.127 . . . . 0.0 109.608 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 135.93 -18.36 3.8 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.543 1.152 . . . . 0.0 111.007 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . 0.419 HG23 ' CD1' ' A' ' 101' ' ' PHE . 1.2 tp -72.15 73.03 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.443 0.731 . . . . 0.0 109.263 -179.935 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.453 ' O ' ' CB ' ' A' ' 110' ' ' ALA . 8.4 pt-20 -75.03 -29.82 60.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.443 1.089 . . . . 0.0 110.269 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.6 OUTLIER -45.08 -57.48 3.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.601 1.188 . . . . 0.0 109.304 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . 0.569 HG13 ' CD2' ' A' ' 101' ' ' PHE . 2.6 p -45.32 -33.18 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.425 1.078 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . 0.453 ' CB ' ' O ' ' A' ' 107' ' ' GLU . . . -65.54 -44.71 86.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.154 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 108' ' ' LYS . 1.1 tp10 -66.85 -41.05 87.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 110.272 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -66.47 -39.45 88.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.538 1.148 . . . . 0.0 110.32 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 53.4 t -70.27 -34.51 58.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -67.1 -40.55 86.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 110.959 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -30.24 60.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.296 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . 0.422 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -61.67 -51.64 67.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.248 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 20.8 t70 -69.21 69.24 0.21 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.283 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -108.95 27.88 9.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.097 . . . . 0.0 109.323 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . 0.511 ' ND2' ' H ' ' A' ' 119' ' ' ASN . 0.9 OUTLIER -98.24 -22.23 16.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 95.86 83.86 1.67 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.524 1.14 . . . . 0.0 110.95 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -158.05 -49.35 0.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.522 0.778 . . . . 0.0 109.298 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . 0.453 ' C ' ' CD1' ' A' ' 123' ' ' TYR . . . 104.43 -24.62 28.34 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.49 1.118 . . . . 0.0 111.062 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.453 ' CD1' ' C ' ' A' ' 122' ' ' GLY . 1.1 m-85 -125.62 -179.37 4.61 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 0.75 . . . . 0.0 110.978 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 14.1 tt -155.4 166.32 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 109.262 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 18.3 p -119.85 169.94 9.69 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.377 1.048 . . . . 0.0 110.374 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . 0.522 HD13 ' CE1' ' A' ' 81' ' ' TYR . 2.6 tt -60.71 -50.56 73.01 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.432 1.083 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -57.75 -51.12 70.88 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.501 1.126 . . . . 0.0 110.327 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 73.3 tt0 -57.67 -41.77 82.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.323 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -59.55 -52.47 65.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 111.001 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . 0.448 ' C ' ' CD1' ' A' ' 130' ' ' LEU . 1.5 tm? -53.33 -60.18 3.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 109.313 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -53.41 -31.88 47.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -74.67 -38.55 62.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.973 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 21.3 t -49.01 -30.95 6.71 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.029 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 5.2 tp . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.362 179.924 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 13.3 pt-20 . . . . . 0 N--CA 1.455 -0.208 0 N-CA-C 110.252 -0.277 . . . . 0.0 110.252 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -48.05 -41.04 24.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 6.9 mp -46.01 -59.76 2.66 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.555 1.159 . . . . 0.0 109.309 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.774 ' CE1' ' CD1' ' A' ' 58' ' ' PHE . 4.0 t80 -52.38 -30.48 29.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.1 -35.62 64.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.431 1.082 . . . . 0.0 109.341 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 12.2 tt0 -65.44 -50.54 65.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -45.26 -36.03 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 109.276 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.411 ' O ' ' N ' ' A' ' 13' ' ' GLY . 0.5 OUTLIER -70.17 75.0 0.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.274 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 69.1 t -49.46 -49.54 18.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.348 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . 0.445 HD21 ' N ' ' A' ' 14' ' ' ASP . 0.7 OUTLIER -54.96 -26.31 35.54 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 179.938 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . 0.411 ' N ' ' O ' ' A' ' 10' ' ' ASP . . . 65.64 60.15 6.9 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.445 ' N ' HD21 ' A' ' 12' ' ' ASN . 0.6 OUTLIER -103.79 -38.09 7.19 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.479 0.752 . . . . 0.0 109.25 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 101.63 35.31 4.11 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.465 1.103 . . . . 0.0 111.068 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.401 ' N ' ' OD1' ' A' ' 14' ' ' ASP . . . -156.53 159.13 38.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 0.791 . . . . 0.0 109.352 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.668 ' CG2' ' CZ ' ' A' ' 6' ' ' PHE . 2.0 t -121.53 155.66 25.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.554 1.159 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 14.7 p -119.9 175.76 5.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 0.0 110.035 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.593 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 7.2 p90 -58.38 -43.76 88.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.981 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.593 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 1.5 tt0 -73.5 -34.98 65.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.323 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -68.85 -44.2 73.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 0.0 110.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.546 ' CG1' ' CD1' ' A' ' 38' ' ' LEU . 3.9 p -65.85 -37.15 79.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.434 ' N ' HG11 ' A' ' 22' ' ' VAL . 0.0 OUTLIER -70.14 -33.08 71.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.581 1.176 . . . . 0.0 109.235 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.416 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -68.48 -40.53 80.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -67.27 -51.7 49.7 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.593 1.183 . . . . 0.0 111.06 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . 0.417 ' CG1' ' N ' ' A' ' 27' ' ' SER . 0.7 OUTLIER -60.36 -44.68 96.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.574 1.171 . . . . 0.0 109.283 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.417 ' N ' ' CG1' ' A' ' 26' ' ' VAL . 41.8 t -48.53 -34.72 11.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.555 1.159 . . . . 0.0 110.024 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.6 tttt -43.61 -29.41 0.49 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.405 ' N ' ' C ' ' A' ' 27' ' ' SER . 6.6 tptt -74.73 -79.43 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 0.0 109.334 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 23.3 mtp180 -135.22 -175.84 4.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 110.321 179.935 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.73 57.59 1.5 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -93.75 -37.14 7.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 109.301 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 174.97 41.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.502 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 2.1 p-10 -70.88 -29.02 64.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -56.3 -60.24 3.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 110.291 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 13.5 tt0 -64.92 -61.41 2.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -41.75 -56.85 2.52 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.546 ' CD1' ' CG1' ' A' ' 22' ' ' VAL . 3.4 tm? -52.04 -45.83 64.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.96 -36.22 74.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 110.262 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -65.81 -62.33 1.57 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.137 . . . . 0.0 109.302 -179.93 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 5.2 tp -49.19 -51.69 12.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.229 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . 0.475 ' CE2' ' HA ' ' A' ' 19' ' ' TYR . 8.1 t80 -50.91 -56.92 10.0 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.431 1.082 . . . . 0.0 111.019 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -52.13 -30.23 25.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 0.0 109.331 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.66 -61.88 1.68 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 110.012 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.491 ' CD1' ' N ' ' A' ' 46' ' ' ASP . 2.9 pp -57.32 -47.55 84.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 0.0 109.267 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . 0.491 ' N ' ' CD1' ' A' ' 45' ' ' ILE . 0.7 OUTLIER -69.63 92.84 0.67 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.314 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.02 -33.54 59.67 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -75.05 -46.07 37.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 89.2 39.91 6.28 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.481 1.113 . . . . 0.0 111.04 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . 0.438 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 4.7 p-10 -80.83 -12.77 59.38 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.466 0.745 . . . . 0.0 109.317 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 79.94 -1.34 79.74 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.558 1.161 . . . . 0.0 111.067 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -128.89 170.19 13.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 0.781 . . . . 0.0 110.309 -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -156.66 176.53 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.277 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -119.87 -177.92 3.52 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.433 1.083 . . . . 0.0 109.259 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 13.8 pt20 -60.58 -31.4 70.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.148 . . . . 0.0 110.329 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -68.4 -60.22 2.6 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -56.42 -31.07 63.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.359 179.926 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.774 ' CD1' ' CE1' ' A' ' 6' ' ' PHE . 3.4 t80 -68.41 -50.05 55.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -56.02 -47.31 78.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.331 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 10.1 mttp -66.79 -37.67 85.03 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.525 1.141 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -60.82 -37.12 80.92 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.5 1.125 . . . . 0.0 110.935 -179.938 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 9.7 t80 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.954 -179.953 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 6.0 mmtm . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.352 -0.611 . . . . 0.0 109.352 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 3.2 mm -54.52 -35.44 31.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.269 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -62.3 -58.84 10.8 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.552 1.157 . . . . 0.0 111.032 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.2 mp -57.02 -30.21 64.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 0.742 . . . . 0.0 109.275 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.44 -51.57 59.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.281 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 2.7 t -55.66 -44.38 76.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.504 1.127 . . . . 0.0 109.242 -179.95 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.01 -49.84 75.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.38 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 6.3 t80 -51.41 -51.36 55.41 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.134 . . . . 0.0 110.99 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.498 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -65.32 -33.84 76.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -57.27 -43.14 82.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 109.287 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 84' ' ' MET . . . . . 0.448 ' HA ' ' CZ ' ' A' ' 100' ' ' PHE . 11.3 mtt -62.57 -34.69 77.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 111.051 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 70.3 m-20 -77.07 75.98 3.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 12.1 p -67.13 -22.93 29.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 0.0 109.363 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . 0.441 ' OD1' ' N ' ' A' ' 88' ' ' GLY . 3.0 p30 -75.07 -44.56 46.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.253 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . 0.441 ' N ' ' OD1' ' A' ' 87' ' ' ASP . . . 97.51 75.9 1.26 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.507 1.13 . . . . 0.0 110.969 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -129.51 -47.72 1.17 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 0.749 . . . . 0.0 109.299 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 104.51 30.01 5.13 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -146.99 152.82 39.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 0.782 . . . . 0.0 109.312 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . 0.466 HD23 ' CG2' ' A' ' 124' ' ' ILE . 0.2 OUTLIER -134.05 157.15 46.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.434 1.084 . . . . 0.0 109.325 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 93' ' ' THR . . . . . 0.567 HG22 ' CE2' ' A' ' 123' ' ' TYR . 1.7 p -119.72 176.89 5.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.414 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 4.4 tmtt? -68.32 -35.53 77.93 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -72.41 -33.73 67.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.429 1.081 . . . . 0.0 110.279 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.8 tt0 -71.57 -52.54 17.62 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.255 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . 0.494 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.5 OUTLIER -57.02 -48.82 81.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.304 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 98' ' ' THR . . . . . 0.494 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 1.4 t -66.96 -30.58 70.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.407 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.68 -47.24 82.03 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.531 1.145 . . . . 0.0 110.015 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.448 ' CZ ' ' HA ' ' A' ' 84' ' ' MET . 1.1 m-85 -74.47 -38.01 63.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.997 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.448 ' CD2' HG12 ' A' ' 109' ' ' VAL . 4.8 m-85 -66.93 -30.82 71.07 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.449 1.093 . . . . 0.0 110.935 -179.948 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.38 -37.27 4.85 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.14 . . . . 0.0 109.272 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -51.18 -38.98 55.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.553 1.158 . . . . 0.0 109.239 -179.931 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . 0.44 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.2 OUTLIER -70.91 -57.1 4.92 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.565 1.166 . . . . 0.0 109.61 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.69 -22.59 4.33 Favored Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.515 1.134 . . . . 0.0 111.004 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . 0.465 ' CG2' ' O ' ' A' ' 106' ' ' ILE . 4.5 tt -74.83 80.2 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.531 0.783 . . . . 0.0 109.223 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -73.08 -29.35 62.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 110.304 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . 0.433 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.0 OUTLIER -46.59 -30.47 2.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.291 179.921 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . 0.448 HG12 ' CD2' ' A' ' 101' ' ' PHE . 0.5 OUTLIER -47.12 -38.51 4.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.261 -179.949 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . 0.402 ' N ' HG13 ' A' ' 109' ' ' VAL . . . -61.71 -39.34 91.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 108' ' ' LYS . 4.3 tp10 -66.0 -40.05 90.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 19.8 mm-40 -71.16 -34.51 71.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.472 1.107 . . . . 0.0 110.269 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 40.8 t -72.38 -34.59 49.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -72.63 -37.57 68.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.442 1.089 . . . . 0.0 110.981 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 54.8 mttt -75.01 -31.51 61.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -71.08 -39.39 72.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 11.1 t0 -76.56 69.68 3.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.579 1.174 . . . . 0.0 109.273 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -87.85 47.62 1.53 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.542 1.151 . . . . 0.0 109.351 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 8.2 m120 -111.33 -48.92 3.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 107.91 55.38 0.61 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.496 1.123 . . . . 0.0 111.033 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 8.1 p-10 -138.86 -51.02 0.54 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 0.774 . . . . 0.0 109.332 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 95.44 18.82 31.89 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.474 1.109 . . . . 0.0 111.01 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.567 ' CE2' HG22 ' A' ' 93' ' ' THR . 25.8 m-85 -139.04 174.79 10.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.421 0.718 . . . . 0.0 110.984 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . 0.466 ' CG2' HD23 ' A' ' 92' ' ' LEU . 7.1 tt -158.67 159.48 2.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 64.7 p -124.02 158.33 32.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 110.436 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . 0.489 ' CD1' ' N ' ' A' ' 127' ' ' GLU . 0.0 OUTLIER -58.82 -30.38 67.59 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.544 1.153 . . . . 0.0 109.274 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . 0.489 ' N ' ' CD1' ' A' ' 126' ' ' LEU . 0.8 OUTLIER -71.15 -50.49 32.83 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 110.313 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 62.9 tt0 -67.87 -36.73 80.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 110.323 179.931 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 73.0 t80 -63.91 -44.72 92.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.985 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 10.1 tp -64.44 -46.2 84.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -59.76 -33.52 71.78 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.559 1.162 . . . . 0.0 110.283 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -70.98 -29.65 65.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 111.019 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 17.7 t -53.67 -34.27 58.12 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.115 . . . . 0.0 110.045 179.923 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.421 1.076 . . . . 0.0 109.341 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -45.21 -32.73 2.0 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.126 . . . . 0.0 109.308 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -71.36 -58.5 3.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.358 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.568 ' CE2' HG13 ' A' ' 17' ' ' VAL . 21.1 t80 -49.82 -37.08 28.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.534 1.146 . . . . 0.0 110.984 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -41.2 59.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.9 tt0 -51.59 -56.91 10.86 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.378 1.049 . . . . 0.0 110.293 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.446 ' HB ' ' CE1' ' A' ' 25' ' ' PHE . 0.4 OUTLIER -52.2 -40.44 30.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.402 ' OD1' ' CG ' ' A' ' 12' ' ' ASN . 34.6 t0 -67.99 70.85 0.15 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.416 ' N ' ' O ' ' A' ' 9' ' ' ILE . 73.6 t -53.57 -51.91 38.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.074 . . . . 0.0 109.335 179.934 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . 0.454 ' OD1' ' N ' ' A' ' 12' ' ' ASN . 1.3 p-10 -47.79 -52.61 18.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 95.11 52.5 1.75 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.509 1.131 . . . . 0.0 111.024 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 41.1 p-10 -102.1 -12.27 18.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 0.765 . . . . 0.0 109.329 179.935 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 79.57 18.72 72.75 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.473 1.108 . . . . 0.0 111.01 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -144.25 159.15 43.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 0.784 . . . . 0.0 109.329 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.568 HG13 ' CE2' ' A' ' 6' ' ' PHE . 34.2 m -121.55 -169.86 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.462 1.101 . . . . 0.0 109.316 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 6.4 p -146.45 166.63 25.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.552 1.158 . . . . 0.0 109.925 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.527 ' HA ' ' CE2' ' A' ' 42' ' ' PHE . 3.4 t80 -51.65 -46.65 63.8 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 110.996 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -65.34 -46.42 80.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 110.312 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -63.36 -38.71 92.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.289 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.464 HG11 ' CD2' ' A' ' 38' ' ' LEU . 47.8 t -58.91 -57.53 10.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.253 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.419 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 6.2 ptmt -59.78 -29.32 68.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.419 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -65.73 -37.18 85.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.446 ' CE1' ' HB ' ' A' ' 9' ' ' ILE . 0.2 OUTLIER -73.4 -45.48 54.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.433 1.083 . . . . 0.0 110.995 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 2.8 t -62.24 -58.11 9.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.426 ' C ' ' N ' ' A' ' 29' ' ' LYS . 20.8 t -42.15 -48.02 4.72 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.11 . . . . 0.0 110.019 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 7.0 tptt -40.4 -30.43 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.426 ' N ' ' C ' ' A' ' 27' ' ' SER . 3.2 mttp -87.12 -88.64 0.13 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.431 1.082 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 45.6 mtt-85 -111.56 -158.58 0.65 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.299 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -156.85 50.39 0.48 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.471 ' CG2' HD13 ' A' ' 75' ' ' ILE . 2.5 mt -85.06 69.32 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.447 1.092 . . . . 0.0 109.335 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.428 ' CG ' ' O ' ' A' ' 32' ' ' ILE . 12.3 pttt 45.48 29.18 0.57 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.57 1.169 . . . . 0.0 109.309 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.525 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 2.4 p-10 -52.79 -28.15 21.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.522 1.139 . . . . 0.0 109.252 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 30.9 tt0 -48.91 -60.91 2.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.402 1.064 . . . . 0.0 110.257 -179.906 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.402 ' O ' ' N ' ' A' ' 39' ' ' GLN . 4.6 tt0 -68.55 -62.99 1.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 110.288 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 36' ' ' GLN . 0.1 OUTLIER -40.53 -60.76 1.05 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 0.0 109.318 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.525 ' CB ' ' O ' ' A' ' 34' ' ' ASN . 0.6 OUTLIER -51.66 -42.34 62.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 109.346 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.402 ' N ' ' O ' ' A' ' 36' ' ' GLN . 1.2 tm0? -60.51 -36.43 78.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.355 179.922 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.44 -62.03 1.55 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.417 1.073 . . . . 0.0 109.3 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . 0.47 ' CG2' ' HA ' ' A' ' 38' ' ' LEU . 5.6 tp -52.23 -59.65 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.419 1.074 . . . . 0.0 109.327 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . 0.527 ' CE2' ' HA ' ' A' ' 19' ' ' TYR . 54.9 t80 -43.78 -60.32 1.85 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 110.986 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.64 -51.05 40.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 42.0 m -53.95 -38.82 65.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.561 1.163 . . . . 0.0 110.05 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 47' ' ' ALA . 7.8 mm -72.98 -60.34 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -53.49 91.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.34 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -81.75 -44.49 16.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.264 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . 0.406 ' OD1' ' N ' ' A' ' 49' ' ' GLY . 1.1 p30 -66.75 -43.58 83.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.333 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . 0.406 ' N ' ' OD1' ' A' ' 48' ' ' ASP . . . 89.77 25.76 26.55 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.431 1.082 . . . . 0.0 110.983 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 5.2 p30 -68.26 -14.15 62.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 0.769 . . . . 0.0 109.291 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 81.79 -8.31 60.01 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.494 1.121 . . . . 0.0 111.006 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -127.3 157.34 40.15 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 0.793 . . . . 0.0 110.307 179.918 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . 0.41 HG13 ' CG2' ' A' ' 17' ' ' VAL . 0.9 OUTLIER -136.6 177.89 5.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.397 1.061 . . . . 0.0 109.314 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 24.4 p-10 -120.35 -175.31 2.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.296 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.3 pm0 -62.58 -31.37 72.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 110.309 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 60.4 t30 -68.88 -59.76 2.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.265 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -56.74 -29.6 62.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 110.341 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 62.9 t80 -70.55 -43.74 68.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 110.921 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -61.82 -48.66 79.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.48 -31.81 71.35 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.54 1.15 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . 0.436 ' CD1' ' C ' ' A' ' 61' ' ' PHE . 1.3 t80 -65.4 -37.37 86.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.973 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 2.0 t80 . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.539 1.149 . . . . 0.0 110.984 179.97 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.369 0 N-CA-C 109.391 -0.596 . . . . 0.0 109.391 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.471 HD13 ' CG2' ' A' ' 32' ' ' ILE . 43.6 mt -62.85 -29.72 47.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -58.56 -56.79 23.33 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.521 1.138 . . . . 0.0 110.952 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.503 ' O ' ' CD2' ' A' ' 81' ' ' TYR . 2.1 tp -64.21 -37.42 87.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 0.784 . . . . 0.0 109.357 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.46 -50.8 70.64 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.55 1.156 . . . . 0.0 109.341 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . 0.439 ' O ' ' N ' ' A' ' 82' ' ' LYS . 73.3 t -58.66 -58.57 6.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.424 1.078 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -42.72 -50.14 5.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 1.081 . . . . 0.0 109.254 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.503 ' CD2' ' O ' ' A' ' 77' ' ' LEU . 14.5 m-85 -61.44 -35.57 77.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 111.007 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.468 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 3.9 tmtt? -66.27 -41.65 89.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.457 1.098 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -66.02 -51.59 56.88 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.424 1.077 . . . . 0.0 109.265 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -46.31 -52.36 12.87 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.494 1.121 . . . . 0.0 110.96 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -69.87 94.59 0.85 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 109.314 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 58.3 t -104.61 97.68 5.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.506 1.129 . . . . 0.0 109.249 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -177.43 -49.91 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.35 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 113.29 56.59 0.42 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.499 1.124 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -122.5 -51.82 1.94 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.506 0.768 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 90.91 1.56 73.03 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.481 1.113 . . . . 0.0 110.907 179.876 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -122.07 152.02 40.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 0.758 . . . . 0.0 109.311 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -126.04 169.63 12.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 0.0 109.36 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 93' ' ' THR . . . . . 0.419 ' OG1' ' CB ' ' A' ' 96' ' ' GLU . 82.5 p -133.84 175.36 9.52 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 0.0 110.402 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.9 tmtt? -74.17 -38.03 63.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . 0.411 ' O ' ' CB ' ' A' ' 99' ' ' SER . 0.0 OUTLIER -75.24 -35.5 61.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.274 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.419 ' CB ' ' OG1' ' A' ' 93' ' ' THR . 68.9 tt0 -72.02 -37.69 69.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 110.251 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 2.9 t -73.42 -54.68 14.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 98' ' ' THR . . . . . 0.409 ' CG2' ' HA ' ' A' ' 95' ' ' GLU . 14.6 t -58.31 -33.48 69.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 110.486 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 99' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 95' ' ' GLU . 26.7 t -67.4 -58.92 3.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.974 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -53.84 -44.33 70.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.153 . . . . 0.0 110.956 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.429 ' C ' ' N ' ' A' ' 103' ' ' LYS . 9.4 m-85 -69.79 -30.06 67.51 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 111.062 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -40.7 -30.13 0.11 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.524 1.14 . . . . 0.0 109.344 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . 0.429 ' N ' ' C ' ' A' ' 101' ' ' PHE . 1.5 mttm -41.51 -33.76 0.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . 0.416 ' CB ' HD11 ' A' ' 106' ' ' ILE . 2.9 m-70 -101.28 -40.28 7.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.6 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 95.41 18.89 31.73 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.514 1.134 . . . . 0.0 110.951 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . 0.428 ' C ' ' N ' ' A' ' 108' ' ' LYS . 0.0 OUTLIER -70.89 65.36 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.477 0.751 . . . . 0.0 109.284 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 110' ' ' ALA . 0.7 OUTLIER -39.83 -29.71 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.325 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . 0.428 ' N ' ' C ' ' A' ' 106' ' ' ILE . 6.6 tppt? -46.66 -48.72 19.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.095 . . . . 0.0 109.329 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -51.17 -32.72 12.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.268 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -61.83 -46.12 90.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.24 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 16.3 tt0 -67.73 -43.92 78.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 110.311 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 2.1 mm-40 -59.52 -35.37 74.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 110.281 -179.927 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 2.6 t -69.59 -50.23 52.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 0.0 109.246 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.58 -41.1 63.32 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 110.958 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 12.2 mmtt -75.24 -32.33 61.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.246 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . 0.558 ' HB3' ' CZ ' ' A' ' 132' ' ' PHE . . . -64.83 -53.12 51.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.127 . . . . 0.0 109.275 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . 0.412 ' O ' ' N ' ' A' ' 119' ' ' ASN . 2.9 t70 -47.43 -57.83 4.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.422 1.076 . . . . 0.0 109.282 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 70.32 -60.96 0.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 109.262 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . 0.412 ' N ' ' O ' ' A' ' 117' ' ' ASP . 11.5 m120 -44.63 -41.59 6.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 83.72 70.66 1.34 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . 0.416 ' OD1' ' N ' ' A' ' 123' ' ' TYR . 0.8 OUTLIER -139.34 -47.45 0.47 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.569 0.805 . . . . 0.0 109.341 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 103.07 40.29 2.48 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.517 1.136 . . . . 0.0 111.007 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.416 ' N ' ' OD1' ' A' ' 121' ' ' ASP . 25.8 t80 -160.16 120.3 2.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 0.793 . . . . 0.0 111.031 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 18.2 tt -119.97 164.37 16.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 109.268 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -122.54 -173.85 2.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.493 1.12 . . . . 0.0 110.393 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 1.3 tp -75.75 -60.11 2.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.257 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -52.9 -39.79 63.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 44.8 tt0 -65.31 -30.59 71.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 0.0 110.297 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.41 -38.68 63.02 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.444 1.09 . . . . 0.0 110.981 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -65.22 -54.63 26.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.256 -179.908 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -61.87 -38.58 88.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.575 1.172 . . . . 0.0 110.275 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . 0.558 ' CZ ' ' HB3' ' A' ' 116' ' ' ALA . 22.7 t80 -52.82 -37.9 60.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 110.988 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 47.1 t -51.07 -32.46 22.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.947 -179.902 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 18.8 tp . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 109.334 179.993 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 110.219 -0.289 . . . . 0.0 110.219 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -66.02 -33.53 76.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.435 1.084 . . . . 0.0 109.277 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -63.37 -60.09 3.84 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.584 1.178 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.703 ' CE2' ' CE1' ' A' ' 58' ' ' PHE . 0.1 OUTLIER -41.42 -34.26 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.125 . . . . 0.0 111.091 179.925 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . 0.401 ' O ' ' CB ' ' A' ' 10' ' ' ASP . 0.5 OUTLIER -74.13 -57.36 4.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.418 1.074 . . . . 0.0 109.304 179.928 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 17.0 tt0 -49.26 -57.6 6.51 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.562 1.164 . . . . 0.0 110.35 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.402 ' O ' ' N ' ' A' ' 11' ' ' VAL . 7.2 mt -46.65 -30.54 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.401 ' CB ' ' O ' ' A' ' 7' ' ' LYS . 8.1 t0 -69.4 68.86 0.23 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.161 . . . . 0.0 109.304 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.402 ' N ' ' O ' ' A' ' 9' ' ' ILE . 69.7 t -53.49 -27.95 15.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.559 1.162 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.0 m120 -44.58 -44.18 8.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 90.39 31.83 10.14 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.409 1.068 . . . . 0.0 111.006 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.432 ' OD1' ' N ' ' A' ' 15' ' ' GLY . 2.7 p30 -115.29 -38.38 3.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 0.734 . . . . 0.0 109.277 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . 0.432 ' N ' ' OD1' ' A' ' 14' ' ' ASP . . . 80.72 61.98 2.09 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.488 1.118 . . . . 0.0 111.017 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -142.42 167.65 21.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 0.784 . . . . 0.0 109.298 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.561 HG22 ' CE1' ' A' ' 6' ' ' PHE . 85.6 t -120.38 167.43 13.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.357 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' SER . . . . . 0.433 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 25.1 p -156.29 176.69 12.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.964 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.792 ' CE1' ' CD1' ' A' ' 42' ' ' PHE . 14.6 m-85 -58.08 -43.59 87.12 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.423 1.077 . . . . 0.0 110.947 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.488 ' O ' ' CB ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -76.15 -31.51 58.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.339 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.42 ' N ' ' HG3' ' A' ' 20' ' ' GLU . 1.7 mt-10 -71.09 -43.33 67.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.562 1.164 . . . . 0.0 110.315 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.47 ' CG2' HD13 ' A' ' 38' ' ' LEU . 9.0 p -70.31 -47.33 67.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.444 ' HA ' ' CG2' ' A' ' 26' ' ' VAL . 0.0 OUTLIER -65.22 -30.83 71.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.488 ' CB ' ' O ' ' A' ' 20' ' ' GLU . . . -67.05 -54.88 17.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.436 1.085 . . . . 0.0 109.342 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -53.07 -56.71 14.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 110.944 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . 0.482 ' O ' ' CG ' ' A' ' 30' ' ' ARG . 35.9 m -56.33 -54.16 31.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 109.352 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 92.7 p -52.82 -29.85 30.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 110.061 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -58.53 -43.08 89.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.115 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -115.98 26.29 10.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.578 1.174 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.482 ' CG ' ' O ' ' A' ' 26' ' ' VAL . 59.3 mmt-85 -140.21 -171.39 3.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.362 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.524 ' O ' ' N ' ' A' ' 33' ' ' LYS . . . -94.82 106.29 18.27 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.456 ' C ' ' O ' ' A' ' 31' ' ' ALA . 9.3 mt -36.12 95.09 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.545 1.153 . . . . 0.0 109.29 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.524 ' N ' ' O ' ' A' ' 31' ' ' ALA . 14.6 tttt 167.76 -31.43 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.446 ' O ' ' N ' ' A' ' 36' ' ' GLN . 16.5 t-20 -44.83 -28.74 0.68 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.4 ' HG3' ' N ' ' A' ' 36' ' ' GLN . 0.0 OUTLIER -38.34 -30.6 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.319 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.446 ' N ' ' O ' ' A' ' 34' ' ' ASN . 57.3 tt0 -66.1 -60.9 2.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.35 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.35 -54.33 30.41 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.481 ' C ' ' CD1' ' A' ' 38' ' ' LEU . 0.4 OUTLIER -42.18 -60.67 1.38 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 109.328 -179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 64.7 mt-30 -50.98 -48.78 61.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 1.078 . . . . 0.0 110.273 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -45.92 -60.17 2.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 4.3 mt -57.66 -55.6 20.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.566 1.166 . . . . 0.0 109.295 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . 0.792 ' CD1' ' CE1' ' A' ' 19' ' ' TYR . 14.6 t80 -39.17 -60.54 0.88 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 111.003 179.914 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 33.0 tttt -53.03 -46.03 68.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.65 -60.23 3.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.154 . . . . 0.0 110.002 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.458 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.3 tt -61.48 -47.11 94.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 109.329 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . 0.427 ' N ' HG21 ' A' ' 45' ' ' ILE . 26.5 t70 -46.54 95.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.355 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -87.05 -11.05 51.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.236 -179.9 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -81.62 -48.75 11.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 89.98 18.21 51.38 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.49 1.119 . . . . 0.0 111.017 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . 0.442 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 4.8 p-10 -81.98 -34.29 29.77 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 0.741 . . . . 0.0 109.308 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . 0.577 ' HA2' ' CE2' ' A' ' 19' ' ' TYR . . . 104.12 -12.59 52.29 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.44 1.087 . . . . 0.0 111.067 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . 0.412 ' O ' ' ND2' ' A' ' 50' ' ' ASN . 7.1 mp0 -120.23 173.34 7.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.407 0.71 . . . . 0.0 110.306 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . 0.433 ' CG2' ' CD ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -146.88 -171.8 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 109.346 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -130.32 -176.95 4.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 79.1 mt-30 -56.45 -53.52 56.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 4.2 m-20 -59.44 -57.78 11.46 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.107 . . . . 0.0 109.313 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.433 ' CD ' ' CG2' ' A' ' 53' ' ' ILE . 1.7 tt0 -50.22 -38.9 42.68 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.543 1.152 . . . . 0.0 110.262 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.703 ' CE1' ' CE2' ' A' ' 6' ' ' PHE . 1.9 t80 -65.17 -46.65 79.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 0.0 111.003 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.87 -49.53 68.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.352 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.75 -41.85 97.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.601 1.188 . . . . 0.0 109.261 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 4.9 t80 -58.13 -40.15 80.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 110.98 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 85.3 t80 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.133 . . . . 0.0 111.047 179.983 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . 0.432 ' HG3' ' N ' ' A' ' 75' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.475 ' O ' ' CG2' ' A' ' 79' ' ' VAL . 8.2 mm -64.74 -46.6 91.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.441 1.088 . . . . 0.0 109.354 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -68.16 -37.58 87.1 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.533 1.145 . . . . 0.0 110.962 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.8 mp -60.07 -44.24 94.89 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 0.776 . . . . 0.0 109.332 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 15.7 ptmt -73.93 -32.75 63.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . 0.475 ' CG2' ' O ' ' A' ' 75' ' ' ILE . 22.3 t -56.96 -50.42 76.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.89 -53.47 26.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.585 1.178 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.4 ' OH ' ' CE1' ' A' ' 129' ' ' PHE . 0.5 OUTLIER -45.55 -36.94 4.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.475 1.109 . . . . 0.0 110.994 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.74 -49.17 21.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 109.358 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.73 -50.71 24.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.453 1.096 . . . . 0.0 109.228 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 84' ' ' MET . . . . . 0.457 ' CE ' ' HB3' ' A' ' 96' ' ' GLU . 0.9 OUTLIER -44.7 -51.03 9.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.968 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -63.47 87.85 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 2.5 p -92.05 21.62 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -114.24 -50.27 2.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 115.55 63.05 0.37 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.572 1.17 . . . . 0.0 111.056 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -123.26 -53.34 1.82 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 0.774 . . . . 0.0 109.247 -179.933 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 95.73 34.77 5.87 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.95 158.81 44.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 0.771 . . . . 0.0 109.279 -179.944 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 3.2 mt -127.98 167.44 16.66 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.477 1.111 . . . . 0.0 109.266 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 31.6 p -143.34 -177.46 5.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 110.403 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . 0.478 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.9 OUTLIER -74.59 -30.38 61.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.261 -179.954 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -75.01 -56.36 4.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 110.328 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.457 ' HB3' ' CE ' ' A' ' 84' ' ' MET . 86.7 mt-10 -54.44 -47.43 72.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 110.248 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . 0.43 HG22 ' CD2' ' A' ' 101' ' ' PHE . 0.7 OUTLIER -67.32 -38.64 81.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 109.322 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 98' ' ' THR . . . . . 0.478 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 0.9 OUTLIER -51.74 -53.08 43.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.553 1.158 . . . . 0.0 110.357 -179.938 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.79 -53.8 10.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.994 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 25.4 t80 -40.17 -50.65 2.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.135 . . . . 0.0 111.009 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.474 ' CE2' HG13 ' A' ' 109' ' ' VAL . 10.3 m-85 -75.2 -38.56 60.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 8.9 ttpp -46.31 -41.3 13.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.274 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.27 -30.49 0.51 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.148 . . . . 0.0 109.281 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -90.55 -49.79 6.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.569 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.32 -21.85 4.51 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.501 1.126 . . . . 0.0 110.953 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . 0.406 ' CG2' ' O ' ' A' ' 106' ' ' ILE . 17.8 tt -71.0 71.38 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.54 0.788 . . . . 0.0 109.307 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.427 ' O ' ' N ' ' A' ' 110' ' ' ALA . 1.5 mt-10 -70.01 -29.79 66.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.221 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -44.59 -31.47 1.15 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.439 1.087 . . . . 0.0 109.365 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . 0.474 HG13 ' CE2' ' A' ' 101' ' ' PHE . 1.6 t -53.97 -42.19 52.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.303 179.933 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -57.66 -35.36 70.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.451 1.094 . . . . 0.0 109.25 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 12.0 tt0 -72.12 -42.92 65.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 110.345 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.08 -38.97 93.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.303 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 47.1 t -69.98 -41.25 79.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 8.7 tmm? -58.94 -42.6 90.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 110.944 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 22.3 mmtt -75.06 -30.7 61.07 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.514 1.134 . . . . 0.0 109.349 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.14 -45.62 73.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.558 1.161 . . . . 0.0 109.323 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -41.39 -55.1 2.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.34 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 72.29 -59.86 0.55 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 109.209 179.87 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . 0.43 ' CB ' ' OD2' ' A' ' 121' ' ' ASP . 16.7 m120 -41.58 -51.41 3.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.24 -179.913 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 121' ' ' ASP . . . 117.07 -33.4 5.05 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.453 1.096 . . . . 0.0 110.953 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . 0.43 ' OD2' ' CB ' ' A' ' 119' ' ' ASN . 0.0 OUTLIER -40.08 -57.09 1.74 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.501 0.766 . . . . 0.0 109.282 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 100.64 33.72 4.96 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.516 1.135 . . . . 0.0 110.986 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 39.2 m-85 -135.08 166.46 23.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 0.794 . . . . 0.0 111.0 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -158.67 167.48 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 70.8 p -137.61 -173.5 3.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.444 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . 0.423 ' N ' HD21 ' A' ' 126' ' ' LEU . 4.2 mm? -74.75 -37.98 62.35 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 109.287 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -72.24 -49.84 31.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.243 -179.928 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . 0.484 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 40.9 tt0 -61.17 -35.89 78.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.438 1.086 . . . . 0.0 110.369 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . 0.4 ' CE1' ' OH ' ' A' ' 81' ' ' TYR . 59.9 t80 -75.2 -33.99 61.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.395 1.059 . . . . 0.0 110.992 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -66.27 -50.47 63.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.276 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 25.9 tt0 -71.71 -41.76 68.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 110.364 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . 0.484 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 9.6 t80 -46.36 -53.94 9.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.145 . . . . 0.0 111.038 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 9.5 m -46.64 -40.94 13.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.09 . . . . 0.0 110.02 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.57 1.169 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -53.49 -54.0 43.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.436 ' O ' ' N ' ' A' ' 8' ' ' GLU . 0.1 OUTLIER -40.74 -60.0 1.26 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.744 ' CE1' ' CD1' ' A' ' 58' ' ' PHE . 23.0 t80 -46.31 -35.81 5.68 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -75.28 -33.82 61.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.302 179.967 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . 0.436 ' N ' ' O ' ' A' ' 5' ' ' LEU . 8.2 tt0 -62.11 -60.04 4.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 110.29 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 6.2 tp -44.92 -31.1 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.58 1.175 . . . . 0.0 109.345 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -74.0 74.08 1.68 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 109.323 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 72.3 t -58.02 -36.68 57.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 109.264 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 9.1 m120 -55.28 -47.61 75.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 109.344 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 90.89 56.7 1.69 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.514 1.134 . . . . 0.0 111.015 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -115.2 -44.42 3.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 0.744 . . . . 0.0 109.354 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 111.64 15.81 9.92 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.482 1.114 . . . . 0.0 110.945 179.924 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -139.46 154.23 47.7 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 0.746 . . . . 0.0 109.294 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.517 HG23 ' CZ ' ' A' ' 6' ' ' PHE . 12.8 m -120.54 -169.37 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 0.0 109.353 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 17.7 p -141.12 171.33 14.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.559 1.162 . . . . 0.0 109.946 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.646 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 44.7 p90 -54.43 -45.65 73.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.113 . . . . 0.0 111.004 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.646 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 4.5 pt-20 -69.17 -37.61 78.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.319 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -67.34 -33.55 75.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 110.326 179.93 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.468 ' CG1' ' CD2' ' A' ' 38' ' ' LEU . 14.1 t -68.83 -50.84 50.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.483 ' O ' ' CB ' ' A' ' 27' ' ' SER . 2.9 mtpm? -58.51 -40.17 82.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 28' ' ' LYS . . . -69.14 -41.03 77.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 47.6 t80 -54.65 -59.04 5.25 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.491 1.119 . . . . 0.0 110.981 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . 0.491 ' CG1' ' N ' ' A' ' 27' ' ' SER . 0.9 OUTLIER -66.57 -48.92 78.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 109.29 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.491 ' N ' ' CG1' ' A' ' 26' ' ' VAL . 65.6 m -54.04 -38.84 65.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 109.964 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 24' ' ' ALA . 0.5 OUTLIER -49.58 -39.36 34.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 109.238 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.36 25.14 10.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.434 ' N ' ' O ' ' A' ' 26' ' ' VAL . 1.8 mmt180 -150.31 -171.89 4.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 110.323 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.401 ' C ' ' N ' ' A' ' 33' ' ' LYS . . . -80.51 112.23 17.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -41.26 -30.91 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.439 1.087 . . . . 0.0 109.256 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.401 ' N ' ' C ' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -50.66 -29.37 10.92 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 109.273 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.402 ' O ' ' C ' ' A' ' 35' ' ' GLU . 5.1 t-20 -53.58 -29.72 38.79 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.418 ' OE2' ' CB ' ' A' ' 23' ' ' LYS . 1.6 mt-10 -38.33 -39.27 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 110.292 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 30.0 tp60 -72.67 -61.33 1.84 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.487 1.117 . . . . 0.0 110.352 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -49.38 -61.03 2.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.243 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.468 ' CD2' ' CG1' ' A' ' 22' ' ' VAL . 11.6 tp -48.71 -60.76 2.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 31.8 tt0 -40.05 -40.91 1.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.158 . . . . 0.0 110.289 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 4.6 tt -64.93 -50.89 64.7 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.572 1.17 . . . . 0.0 109.311 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . 0.405 ' N ' ' O ' ' A' ' 38' ' ' LEU . 56.2 mt -58.8 -60.7 2.0 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . 0.567 ' CE2' HD11 ' A' ' 53' ' ' ILE . 43.8 t80 -41.41 -60.0 1.41 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 111.032 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 54.8 tttt -50.73 -52.07 43.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.6 -39.46 61.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.953 -179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 76.7 mt -71.8 -52.82 23.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 109.338 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -45.7 102.74 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.432 1.082 . . . . 0.0 109.285 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -92.58 -52.39 4.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.309 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -59.17 -52.5 65.45 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.118 . . . . 0.0 109.329 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 112.32 14.31 10.89 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.454 1.096 . . . . 0.0 110.982 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 5.0 p30 -64.44 -30.04 71.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 0.773 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 73.57 30.15 62.57 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.534 1.146 . . . . 0.0 110.963 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -138.73 179.2 6.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 0.757 . . . . 0.0 110.295 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . 0.567 HD11 ' CE2' ' A' ' 42' ' ' PHE . 60.5 mt -147.83 156.49 9.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.265 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . 0.416 ' N ' HG22 ' A' ' 53' ' ' ILE . 1.1 p30 -125.6 -176.24 3.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.155 . . . . 0.0 109.39 179.914 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.409 ' CG ' ' N ' ' A' ' 56' ' ' ASN . 14.5 pt20 -59.87 -49.25 78.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . 0.409 ' N ' ' CG ' ' A' ' 55' ' ' GLN . 62.6 t30 -62.07 -60.36 3.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.416 1.072 . . . . 0.0 109.302 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -52.13 -30.68 27.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.575 1.172 . . . . 0.0 110.341 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.744 ' CD1' ' CE1' ' A' ' 6' ' ' PHE . 26.1 t80 -73.77 -37.7 64.91 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 0.0 110.953 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -63.57 -46.59 85.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.248 -179.903 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.1 -40.93 67.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.573 1.171 . . . . 0.0 109.221 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 11.9 t80 -57.03 -45.89 82.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.558 1.161 . . . . 0.0 111.038 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . 0.452 ' HG3' ' N ' ' A' ' 75' ' ' ILE . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.452 ' N ' ' HG3' ' A' ' 74' ' ' LYS . 63.3 mt -63.12 -45.22 99.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -56.05 -56.56 23.47 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.498 1.124 . . . . 0.0 111.035 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.4 mp -56.29 -58.18 9.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 0.774 . . . . 0.0 109.25 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 33.7 tttt -41.11 -59.45 1.49 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.273 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 55.6 t -45.73 -57.0 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.265 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -47.6 -49.91 25.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 11.7 t80 -58.64 -33.59 70.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.56 1.162 . . . . 0.0 110.991 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.495 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.6 OUTLIER -69.05 -39.76 78.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.582 1.176 . . . . 0.0 109.301 -179.944 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.12 -52.96 43.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -46.82 -51.97 15.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 110.97 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -73.37 59.33 0.58 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.119 . . . . 0.0 109.249 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 7.9 p -82.92 -20.14 9.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.435 1.084 . . . . 0.0 109.356 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -69.96 -49.48 51.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.272 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 113.08 66.48 0.48 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.532 1.145 . . . . 0.0 110.996 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -116.61 -51.75 2.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 0.758 . . . . 0.0 109.275 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 102.41 -25.06 28.95 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.404 1.065 . . . . 0.0 110.96 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 2.0 mttt -119.99 164.97 15.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 0.751 . . . . 0.0 109.285 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -131.84 172.23 12.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 109.339 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 26.1 p -139.3 170.02 16.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.423 179.91 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.99 -29.78 68.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.233 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -74.21 -51.83 14.26 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 110.298 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 63.5 tt0 -54.57 -45.74 73.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 110.326 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -69.57 -43.13 80.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.414 1.071 . . . . 0.0 109.271 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.3 m -52.17 -53.71 39.68 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.456 1.098 . . . . 0.0 110.391 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 66.4 m -67.72 -55.71 12.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 110.051 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 4.5 t80 -40.47 -47.97 2.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.997 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.521 ' CD2' HG13 ' A' ' 109' ' ' VAL . 4.7 m-85 -75.0 -38.36 61.6 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.598 1.186 . . . . 0.0 110.951 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.0 -40.54 22.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 5.1 mttm -52.04 -31.43 29.93 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -84.38 -53.59 5.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.623 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 136.58 -23.7 3.24 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.53 1.144 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . . . . . . . . . 3.0 tt -69.41 76.18 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.473 0.749 . . . . 0.0 109.256 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.462 ' O ' ' CB ' ' A' ' 110' ' ' ALA . 31.1 mt-10 -74.88 -29.71 61.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 110.262 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . 0.462 ' O ' ' N ' ' A' ' 111' ' ' GLU . 8.2 mtmt -45.41 -55.89 5.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . 0.521 HG13 ' CD2' ' A' ' 101' ' ' PHE . 7.8 p -46.68 -31.61 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . 0.462 ' CB ' ' O ' ' A' ' 107' ' ' GLU . . . -66.18 -41.2 90.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.461 1.101 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.462 ' N ' ' O ' ' A' ' 108' ' ' LYS . 1.9 tt0 -72.72 -43.59 62.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.87 -41.51 87.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.313 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 49.9 t -69.22 -44.67 80.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.355 179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 3.4 mtm -52.49 -45.5 66.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.552 1.158 . . . . 0.0 111.019 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 1.4 mttt -75.22 -31.07 60.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -60.45 -56.08 25.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 109.278 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 24.1 t0 -93.11 88.07 5.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.335 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -119.85 36.99 4.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 2.3 p30 -100.55 30.74 3.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.16 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 77.31 -55.21 3.63 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.43 1.082 . . . . 0.0 111.039 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -40.39 -61.12 0.96 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.428 0.722 . . . . 0.0 109.233 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 74.79 23.85 73.83 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.548 1.155 . . . . 0.0 110.992 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 8.7 m-85 -133.36 155.9 48.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 0.752 . . . . 0.0 111.028 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . 0.411 ' C ' ' CG2' ' A' ' 125' ' ' THR . 49.7 pt -120.41 176.62 3.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 0.0 109.281 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 125' ' ' THR . . . . . 0.449 ' O ' ' CB ' ' A' ' 129' ' ' PHE . 21.3 p -148.75 -162.78 1.63 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 110.367 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 5.8 mt -75.37 -54.8 6.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.344 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -69.05 -49.49 57.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.344 179.917 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 17.0 tt0 -52.94 -41.38 64.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 110.273 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . 0.449 ' CB ' ' O ' ' A' ' 125' ' ' THR . 87.0 t80 -75.09 -33.99 61.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 111.007 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 1.2 tt -61.34 -49.45 76.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -69.16 -41.88 76.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.544 1.152 . . . . 0.0 110.285 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -53.03 -37.91 61.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.448 1.092 . . . . 0.0 111.098 179.908 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 18.7 m -51.91 -34.75 42.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.13 . . . . 0.0 109.995 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.34 -33.18 73.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.305 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 11.8 mt -74.0 -41.65 61.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.254 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.598 ' CE2' ' CG2' ' A' ' 17' ' ' VAL . 2.3 t80 -61.32 -46.49 90.07 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.537 1.148 . . . . 0.0 110.956 -179.915 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.08 -33.11 61.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.347 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -55.15 -59.86 4.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.58 1.175 . . . . 0.0 110.325 179.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -54.27 -32.4 23.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.277 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 56.9 t0 -78.99 72.52 5.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 74.6 t -56.15 -30.92 30.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.439 1.087 . . . . 0.0 109.296 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -53.15 -47.72 68.52 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.579 1.174 . . . . 0.0 109.269 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 86.41 38.81 8.09 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.484 1.115 . . . . 0.0 110.989 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.404 ' OD1' ' N ' ' A' ' 15' ' ' GLY . 0.7 OUTLIER -96.32 -47.01 6.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 0.798 . . . . 0.0 109.35 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . 0.404 ' N ' ' OD1' ' A' ' 14' ' ' ASP . . . 110.72 41.2 1.24 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.563 1.164 . . . . 0.0 110.963 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.4 ' CB ' ' O ' ' A' ' 53' ' ' ILE . . . -154.04 163.02 40.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 0.745 . . . . 0.0 109.3 179.934 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.598 ' CG2' ' CE2' ' A' ' 6' ' ' PHE . 7.4 t -122.09 157.52 26.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 109.223 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 9.9 p -125.21 173.62 8.65 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.521 1.138 . . . . 0.0 110.008 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.551 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 40.0 p90 -57.51 -43.7 84.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 110.995 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.551 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 2.1 mt-10 -75.14 -30.49 60.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.106 . . . . 0.0 110.324 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -74.76 -45.48 43.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.257 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.463 ' CG2' HD23 ' A' ' 38' ' ' LEU . 7.5 p -63.58 -45.62 97.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.5 ' O ' ' CB ' ' A' ' 27' ' ' SER . 0.0 OUTLIER -67.59 -36.27 80.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.282 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.422 ' CB ' ' O ' ' A' ' 20' ' ' GLU . . . -69.15 -29.17 67.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.646 1.216 . . . . 0.0 109.291 -179.926 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 22.2 t80 -72.8 -53.93 10.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 111.04 179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . 0.462 ' CG1' ' N ' ' A' ' 27' ' ' SER . 1.0 OUTLIER -69.47 -57.25 8.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.557 1.16 . . . . 0.0 109.292 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.5 ' CB ' ' O ' ' A' ' 23' ' ' LYS . 38.5 m -46.79 -30.79 2.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 110.018 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.19 -34.74 68.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 26' ' ' VAL . 5.6 tptt -121.03 19.58 11.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.259 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.1 mtt180 -149.08 -173.44 4.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.152 . . . . 0.0 110.304 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.459 ' C ' ' N ' ' A' ' 33' ' ' LYS . . . -84.04 113.18 20.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.351 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.411 ' HA ' ' OG ' ' A' ' 27' ' ' SER . 1.2 tt -40.05 -28.77 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.459 ' N ' ' C ' ' A' ' 31' ' ' ALA . 0.3 OUTLIER -49.38 -22.53 1.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 109.24 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.405 ' O ' ' C ' ' A' ' 35' ' ' GLU . 6.3 t-20 -61.91 -35.23 77.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.135 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.5 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 8.0 pt-20 -38.75 -35.2 0.18 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.436 1.085 . . . . 0.0 110.315 179.915 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 35.9 tt0 -65.33 -60.81 2.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 110.329 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 40' ' ' LEU . 0.4 OUTLIER -64.8 -60.96 2.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.401 1.063 . . . . 0.0 109.318 179.95 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.463 HD23 ' CG2' ' A' ' 22' ' ' VAL . 5.1 tt -40.61 -47.54 2.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.5 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 33.6 tt0 -60.8 -44.72 96.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 110.327 179.946 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . 0.433 ' N ' ' O ' ' A' ' 37' ' ' LEU . 1.0 OUTLIER -54.64 -60.71 2.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 0.0 109.242 -179.917 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 1.5 tp -54.76 -51.19 54.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.548 1.155 . . . . 0.0 109.34 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . . . . . . . . . 44.5 t80 -42.67 -59.57 1.87 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . 0.423 ' HG3' ' N ' ' A' ' 44' ' ' SER . 0.0 OUTLIER -60.5 -31.74 70.77 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.46 1.1 . . . . 0.0 109.24 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' SER . . . . . 0.423 ' N ' ' HG3' ' A' ' 43' ' ' LYS . 0.2 OUTLIER -61.38 -48.56 80.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.939 -179.921 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.453 ' O ' ' N ' ' A' ' 47' ' ' ALA . 21.7 mt -71.26 -57.13 8.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.26 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -40.63 97.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -80.12 -52.94 7.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 179.937 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . 0.448 ' CG ' ' ND2' ' A' ' 50' ' ' ASN . 0.5 OUTLIER -57.03 -59.35 5.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 116.26 15.91 6.89 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.552 1.158 . . . . 0.0 110.991 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . 0.448 ' ND2' ' CG ' ' A' ' 48' ' ' ASP . 4.3 p30 -63.86 -12.86 40.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 0.779 . . . . 0.0 109.268 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 64.36 17.87 62.39 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.509 1.131 . . . . 0.0 111.014 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -137.34 -175.07 3.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 110.286 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . 0.43 ' CD1' ' HB ' ' A' ' 17' ' ' VAL . 0.3 OUTLIER -158.68 -177.3 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -131.7 178.78 6.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.503 ' HA ' ' CE2' ' A' ' 6' ' ' PHE . 57.8 mt-30 -50.94 -53.09 35.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -62.73 -60.34 3.63 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.589 1.181 . . . . 0.0 109.32 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -47.11 -39.31 13.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 37.9 t80 -66.86 -45.26 78.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.991 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . 0.591 ' O ' ' CD1' ' A' ' 62' ' ' TYR . . . -56.6 -39.19 73.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.123 . . . . 0.0 109.27 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -75.19 -36.29 61.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.161 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . 0.452 ' C ' ' CD1' ' A' ' 61' ' ' PHE . 2.1 t80 -61.97 -30.6 71.03 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 111.017 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . 0.591 ' CD1' ' O ' ' A' ' 59' ' ' ALA . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.986 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 40.7 mmtt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.245 -0.65 . . . . 0.0 109.245 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.495 ' O ' ' CG2' ' A' ' 79' ' ' VAL . 7.1 pt -54.84 -29.76 21.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 109.303 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -71.79 -41.51 55.87 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.477 1.111 . . . . 0.0 111.007 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -67.11 -41.0 86.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 0.789 . . . . 0.0 109.285 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.405 ' HG3' ' N ' ' A' ' 79' ' ' VAL . 0.1 OUTLIER -72.9 -30.68 64.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.592 1.183 . . . . 0.0 109.348 179.96 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 75' ' ' ILE . 2.6 t -67.48 -49.12 74.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.226 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -63.0 -50.46 70.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.335 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 1.5 m-85 -53.29 -41.63 65.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.534 1.147 . . . . 0.0 111.036 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.402 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -69.83 -33.51 72.41 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 3.2 tp -69.97 -31.55 69.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.291 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 11.0 tpt -59.06 -55.67 32.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 110.981 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.8 p-10 -77.66 95.45 4.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 69.4 t -67.16 -27.67 40.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.396 1.06 . . . . 0.0 109.257 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -50.22 -43.75 52.95 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 96.3 106.52 2.28 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.543 1.152 . . . . 0.0 111.049 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . 0.408 ' OD1' ' N ' ' A' ' 90' ' ' GLY . 6.3 p30 -167.28 -43.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 109.329 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . 0.408 ' N ' ' OD1' ' A' ' 89' ' ' ASP . . . 90.79 9.77 63.84 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.54 1.15 . . . . 0.0 110.982 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 23.4 pttt -129.61 151.19 50.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 0.793 . . . . 0.0 109.347 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 5.4 mp -133.88 173.55 11.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 8.4 p -119.89 -179.92 4.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 110.393 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 37.4 tttt -70.56 -35.79 73.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 109.321 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -74.51 -43.59 55.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 110.266 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 31.3 tt0 -59.15 -54.11 50.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.569 1.168 . . . . 0.0 110.322 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . 0.408 ' O ' ' N ' ' A' ' 100' ' ' PHE . 2.3 t -61.27 -59.98 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 45.6 m -43.48 -36.26 1.94 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 110.402 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 5.6 t -73.12 -42.23 63.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.449 1.093 . . . . 0.0 109.988 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.408 ' N ' ' O ' ' A' ' 97' ' ' VAL . 10.5 t80 -61.9 -51.93 66.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 111.048 179.937 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.548 ' CE2' HG21 ' A' ' 109' ' ' VAL . 8.3 m-85 -70.72 -29.87 66.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.463 1.102 . . . . 0.0 111.008 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.34 -33.83 0.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.83 -41.39 11.03 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.474 1.109 . . . . 0.0 109.34 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -87.34 -40.11 14.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.616 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 91.5 23.19 29.45 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.497 1.123 . . . . 0.0 110.98 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -80.92 79.43 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 0.743 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 110' ' ' ALA . 13.9 pt-20 -48.0 -29.82 3.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.567 1.167 . . . . 0.0 110.263 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.3 -51.52 6.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . 0.548 HG21 ' CE2' ' A' ' 101' ' ' PHE . 0.8 OUTLIER -58.42 -38.49 70.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.531 1.144 . . . . 0.0 109.329 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -55.84 -41.2 73.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.264 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -72.94 -38.28 66.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.153 . . . . 0.0 110.258 -179.919 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 5.6 mt-30 -59.65 -45.63 91.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 110.359 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 12.2 p -69.4 -42.18 81.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.243 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.09 -48.53 61.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 110.967 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 3.4 tttp -75.08 -31.17 61.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 109.339 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -51.26 -49.88 60.32 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.425 1.078 . . . . 0.0 109.304 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -76.98 79.13 3.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -78.07 -36.84 47.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.274 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 19.1 m120 -47.34 -51.76 18.47 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 0.0 109.296 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 103.09 62.02 0.7 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.387 1.054 . . . . 0.0 111.012 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -130.55 -55.95 1.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 0.753 . . . . 0.0 109.303 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 117.05 35.63 1.11 Allowed Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.462 1.101 . . . . 0.0 111.014 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 89.1 m-85 -147.52 159.78 43.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.577 0.81 . . . . 0.0 110.974 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 10.2 tt -152.54 165.29 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.088 . . . . 0.0 109.364 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 11.3 p -138.26 -175.91 4.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.389 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -39.92 60.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.444 1.09 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 33.8 mt-10 -66.37 -43.81 84.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 110.271 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 35.0 tt0 -64.15 -32.12 73.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.466 1.104 . . . . 0.0 110.287 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 11.0 t80 -69.39 -56.38 7.64 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.487 1.117 . . . . 0.0 110.962 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . 0.48 ' C ' ' CD1' ' A' ' 130' ' ' LEU . 1.6 tm? -56.22 -59.84 4.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.937 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . 0.422 ' N ' HD13 ' A' ' 130' ' ' LEU . 9.8 mt-10 -48.52 -50.29 32.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 110.33 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 37.0 t80 -54.26 -35.37 62.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.387 1.054 . . . . 0.0 110.996 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 22.7 t -65.31 -30.04 70.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.968 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 4.7 tp . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 -179.976 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.339 -0.245 . . . . 0.0 110.339 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . 0.452 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -75.26 -42.97 53.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.433 1.083 . . . . 0.0 109.3 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -41.98 -60.0 1.55 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.143 . . . . 0.0 109.348 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.576 ' CE2' ' HB ' ' A' ' 17' ' ' VAL . 1.4 t80 -47.04 -32.49 4.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.98 179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -76.01 -41.04 52.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 109.277 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.0 tt0 -64.1 -60.38 3.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.283 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 3.5 tp -42.37 -29.83 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.437 1.086 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 18.2 t0 -81.79 63.82 6.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.38 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.406 ' O ' ' C ' ' A' ' 12' ' ' ASN . 66.1 t -43.29 -46.25 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.13 . . . . 0.0 109.348 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . 0.406 ' C ' ' O ' ' A' ' 11' ' ' VAL . 15.8 m120 -39.7 -45.6 1.72 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 109.337 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 81.46 46.56 6.82 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.47 1.106 . . . . 0.0 111.009 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -103.75 -27.99 11.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 0.772 . . . . 0.0 109.315 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 99.03 5.0 56.51 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.598 1.186 . . . . 0.0 111.033 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -123.42 159.13 29.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 0.777 . . . . 0.0 109.279 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.609 ' CG1' ' CD1' ' A' ' 53' ' ' ILE . 1.7 p -120.29 -170.76 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.333 179.895 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' SER . . . . . 0.419 ' N ' HG12 ' A' ' 17' ' ' VAL . 7.9 p -151.62 169.71 21.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.583 1.177 . . . . 0.0 109.991 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.594 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 5.5 p90 -58.68 -43.94 90.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.971 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.594 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 5.5 tt0 -64.51 -43.09 95.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.236 -179.938 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.6 mt-10 -64.13 -32.06 73.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 110.292 -179.951 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.48 ' CG1' HD12 ' A' ' 38' ' ' LEU . 55.7 t -66.38 -58.8 5.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.402 ' CE ' ' HG3' ' A' ' 20' ' ' GLU . 0.2 OUTLIER -54.98 -35.33 64.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.243 -179.929 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -68.82 -40.04 79.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 14.6 t80 -56.8 -53.42 58.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 110.983 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . 0.443 HG11 ' N ' ' A' ' 27' ' ' SER . 7.4 p -62.8 -38.52 81.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.475 1.109 . . . . 0.0 109.309 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.443 ' C ' ' N ' ' A' ' 29' ' ' LYS . 0.0 OUTLIER -55.55 -29.32 58.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.994 179.962 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 18.1 pttm -42.58 -27.64 0.18 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 0.0 109.274 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.443 ' N ' ' C ' ' A' ' 27' ' ' SER . 11.7 ttmt -72.79 -92.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.459 ' O ' ' N ' ' A' ' 32' ' ' ILE . 4.5 mmt180 -156.06 -66.64 0.11 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.398 1.061 . . . . 0.0 110.329 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.429 ' O ' ' OD1' ' A' ' 34' ' ' ASN . . . -54.75 89.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.459 ' N ' ' O ' ' A' ' 30' ' ' ARG . 1.5 pt -88.89 26.97 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.436 1.085 . . . . 0.0 109.364 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.6 ttmt -95.56 -15.02 23.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.582 HD21 ' N ' ' A' ' 35' ' ' GLU . 0.4 OUTLIER -56.64 -28.59 60.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.582 ' N ' HD21 ' A' ' 34' ' ' ASN . 0.0 OUTLIER -37.19 -37.55 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -67.4 -61.93 1.67 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 110.294 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -61.26 -61.59 2.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.48 HD12 ' CG1' ' A' ' 22' ' ' VAL . 2.3 tm? -40.43 -57.33 1.82 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.342 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.444 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 1.6 tp60 -47.19 -52.78 14.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 110.287 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.27 -60.73 3.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.278 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 44.2 mt -43.69 -61.11 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . 0.568 ' CE2' ' HA ' ' A' ' 19' ' ' TYR . 40.3 t80 -40.85 -60.16 1.24 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.436 1.085 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.91 -46.82 11.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.244 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 50.0 m -61.92 -60.3 3.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.996 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.406 ' O ' ' N ' ' A' ' 47' ' ' ALA . 17.2 mm -52.45 -60.06 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.509 1.13 . . . . 0.0 109.315 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -42.11 99.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -88.88 -26.32 21.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 109.247 -179.937 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.2 t0 -71.63 -34.19 69.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.347 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 73.4 12.59 80.08 Favored Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.543 1.152 . . . . 0.0 110.998 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . 0.443 ' N ' ' OD1' ' A' ' 50' ' ' ASN . 7.8 p-10 -75.76 -12.2 60.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 0.769 . . . . 0.0 109.323 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 84.03 -12.96 51.97 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.554 1.159 . . . . 0.0 111.012 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -120.33 163.18 18.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 0.744 . . . . 0.0 110.273 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . 0.609 ' CD1' ' CG1' ' A' ' 17' ' ' VAL . 0.5 OUTLIER -141.91 -178.54 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.236 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -123.82 -176.15 3.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.255 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 26.9 pt20 -60.57 -38.19 83.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 110.341 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -60.29 -60.41 3.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.305 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 33.7 mt-10 -51.29 -37.71 48.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.465 1.103 . . . . 0.0 110.256 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 19.8 t80 -66.57 -41.07 89.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 111.055 179.928 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.2 -43.38 92.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.356 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.5 mtpp -75.51 -30.76 59.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.367 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 69.0 t80 -61.3 -46.66 89.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.552 1.157 . . . . 0.0 111.077 179.932 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 16.3 t80 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 110.987 179.983 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 2.2 pttp . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 7.1 mm -58.69 -54.41 33.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.444 1.09 . . . . 0.0 109.296 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -48.86 -55.86 10.81 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.505 1.128 . . . . 0.0 111.015 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.3 tp -53.09 -39.1 63.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 0.773 . . . . 0.0 109.277 -179.932 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 15.3 tttt -61.84 -59.78 4.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 3.2 t -44.69 -45.89 2.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.594 1.184 . . . . 0.0 109.345 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.55 -49.24 77.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 12.1 t80 -52.48 -45.38 66.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.563 1.164 . . . . 0.0 111.007 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.5 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -70.52 -32.54 70.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.969 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -64.19 -37.45 87.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 84' ' ' MET . . . . . 0.483 ' O ' ' CZ ' ' A' ' 100' ' ' PHE . 18.7 mmt -65.84 -42.98 89.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 110.947 -179.938 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -71.23 95.74 1.32 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 98.7 t -93.49 -21.92 5.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.431 1.082 . . . . 0.0 109.293 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -59.03 -52.68 64.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 104.02 76.37 1.1 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.477 1.11 . . . . 0.0 110.986 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -144.05 -49.62 0.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.404 0.708 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 105.29 19.82 10.25 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.547 1.154 . . . . 0.0 111.091 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.4 mttp -135.63 152.97 51.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.29 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -126.12 167.56 15.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 9.7 p -136.37 -177.05 4.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.384 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.71 -41.74 59.63 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.481 1.113 . . . . 0.0 109.377 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . 0.428 ' O ' ' CB ' ' A' ' 99' ' ' SER . 4.6 tt0 -71.18 -31.3 67.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.125 . . . . 0.0 110.288 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.0 tt0 -72.57 -56.52 5.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 110.279 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . 0.438 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.5 OUTLIER -54.84 -45.98 75.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.46 1.1 . . . . 0.0 109.326 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 98' ' ' THR . . . . . 0.456 ' CB ' ' HB2' ' A' ' 110' ' ' ALA . 1.4 t -70.42 -29.55 66.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.396 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 99' ' ' SER . . . . . 0.428 ' CB ' ' O ' ' A' ' 95' ' ' GLU . 0.8 OUTLIER -65.17 -45.19 85.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.546 1.154 . . . . 0.0 110.023 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.483 ' CZ ' ' O ' ' A' ' 84' ' ' MET . 14.5 m-85 -75.28 -49.58 18.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.406 1.066 . . . . 0.0 111.012 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.433 ' CE2' HG21 ' A' ' 97' ' ' VAL . 4.6 m-85 -57.86 -37.02 73.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.994 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 4.7 mtpt -49.06 -46.37 44.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 109.277 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -47.04 -37.15 8.91 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -78.11 -54.08 6.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.585 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 127.24 -13.83 6.61 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.569 1.168 . . . . 0.0 110.962 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . . . . . . . . . 1.2 tp -76.15 74.16 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 0.786 . . . . 0.0 109.225 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.416 ' O ' ' N ' ' A' ' 110' ' ' ALA . 0.0 OUTLIER -73.15 -29.87 63.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.135 . . . . 0.0 110.284 179.942 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 6.6 tptm -44.94 -48.86 11.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.334 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . 0.417 HG11 ' CG ' ' A' ' 101' ' ' PHE . 1.3 p -52.1 -40.22 29.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.156 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . 0.464 ' HA ' ' CG2' ' A' ' 113' ' ' VAL . . . -65.96 -29.46 69.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.441 1.088 . . . . 0.0 109.311 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -75.86 -37.48 58.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.542 1.151 . . . . 0.0 110.336 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . 0.453 ' CG ' ' N ' ' A' ' 113' ' ' VAL . 1.6 pt20 -70.84 -44.12 67.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 110.325 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . 0.464 ' CG2' ' HA ' ' A' ' 110' ' ' ALA . 35.9 m -68.59 -37.36 77.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.31 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.0 tmt? -65.05 -42.49 94.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.549 1.156 . . . . 0.0 110.97 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.08 -32.04 61.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -60.1 -48.69 80.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -66.91 73.22 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.423 1.077 . . . . 0.0 109.308 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -99.79 27.71 5.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.408 1.067 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -83.06 -50.56 8.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 118.09 56.58 0.28 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.382 1.051 . . . . 0.0 110.99 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -146.53 -49.96 0.21 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 0.788 . . . . 0.0 109.248 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . 0.46 ' C ' ' CG ' ' A' ' 123' ' ' TYR . . . 88.22 39.78 6.75 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.556 1.16 . . . . 0.0 110.944 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.46 ' CG ' ' C ' ' A' ' 122' ' ' GLY . 59.6 m-85 -158.97 177.28 11.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 0.782 . . . . 0.0 110.984 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 3.2 tt -157.81 170.01 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 6.5 p -128.61 -173.12 2.88 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.48 1.112 . . . . 0.0 110.435 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -74.64 -51.1 15.38 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 0.0 109.268 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -64.8 -55.74 17.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 110.368 179.926 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 53.5 tt0 -49.94 -36.28 27.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.51 1.131 . . . . 0.0 110.278 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 71.6 t80 -72.14 -57.5 4.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -43.19 -50.12 6.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -61.82 -53.63 53.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 110.236 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -46.25 -29.69 1.71 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.494 1.121 . . . . 0.0 110.97 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 7.8 t -58.95 -30.76 68.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 110.005 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.149 . . . . 0.0 109.247 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 24.9 tt0 . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -47.03 -48.16 22.12 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.542 1.151 . . . . 0.0 109.352 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.409 ' O ' ' N ' ' A' ' 8' ' ' GLU . 0.5 OUTLIER -47.06 -59.9 2.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.257 179.974 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.751 ' CE1' ' CD1' ' A' ' 58' ' ' PHE . 14.5 t80 -48.81 -33.22 10.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 111.046 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.58 -33.12 62.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 179.929 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . 0.409 ' N ' ' O ' ' A' ' 5' ' ' LEU . 8.2 tt0 -66.54 -43.69 84.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.335 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.626 ' CD1' ' CD2' ' A' ' 25' ' ' PHE . 0.6 OUTLIER -44.36 -37.89 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.098 . . . . 0.0 109.325 179.952 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.5 p30 -97.56 64.92 1.86 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.301 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 65.1 t -44.53 -37.22 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.271 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . 0.497 ' ND2' ' N ' ' A' ' 13' ' ' GLY . 0.8 OUTLIER -48.47 -41.04 28.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.245 -179.952 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . 0.497 ' N ' ' ND2' ' A' ' 12' ' ' ASN . . . 93.12 71.67 1.17 Allowed Glycine 0 CA--C 1.529 0.912 0 O-C-N 124.516 1.135 . . . . 0.0 110.978 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -114.79 -41.44 3.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 0.733 . . . . 0.0 109.251 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 101.59 -14.62 57.73 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.478 1.111 . . . . 0.0 110.999 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -123.47 164.26 19.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.403 0.708 . . . . 0.0 109.307 179.938 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.562 HG13 ' CZ ' ' A' ' 6' ' ' PHE . 5.4 m -122.05 -170.11 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 179.943 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 24.5 p -148.72 175.62 11.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 110.02 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.588 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 19.0 p90 -54.55 -44.86 73.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.556 1.16 . . . . 0.0 111.023 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.588 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 0.0 OUTLIER -73.79 -39.1 64.39 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.487 1.117 . . . . 0.0 110.363 179.942 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -64.64 -44.88 89.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.39 1.056 . . . . 0.0 110.266 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.487 ' CG1' HD22 ' A' ' 38' ' ' LEU . 9.6 p -65.73 -38.03 81.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.29 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.428 ' N ' HG11 ' A' ' 22' ' ' VAL . 0.6 OUTLIER -59.66 -45.55 91.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.421 1.076 . . . . 0.0 109.257 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.19 -52.96 63.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.376 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.626 ' CD2' ' CD1' ' A' ' 9' ' ' ILE . 8.6 t80 -46.15 -57.47 4.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 14.2 p -62.52 -35.59 70.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.936 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.411 ' O ' ' C ' ' A' ' 28' ' ' LYS . 8.6 t -62.19 -48.43 80.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.966 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.411 ' C ' ' O ' ' A' ' 27' ' ' SER . 4.1 tmtt? -39.71 -32.47 0.14 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.403 ' N ' ' C ' ' A' ' 27' ' ' SER . 0.0 OUTLIER -80.37 -86.0 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 109.288 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 8.4 mmt180 -132.41 -171.4 2.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.266 -179.922 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -139.22 56.97 1.67 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 17.2 mt -89.5 56.17 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER 66.05 44.45 2.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 109.302 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.499 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 8.4 p30 -68.72 -29.13 67.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 0.0 109.261 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -56.19 -60.0 4.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 39' ' ' GLN . 6.4 tm0? -64.05 -61.85 2.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.426 1.079 . . . . 0.0 110.323 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.64 -58.23 2.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.149 . . . . 0.0 109.349 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.499 ' CB ' ' O ' ' A' ' 34' ' ' ASN . 6.9 tt -56.91 -35.62 69.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.533 1.146 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.419 ' N ' ' O ' ' A' ' 36' ' ' GLN . 0.0 OUTLIER -52.78 -55.43 22.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.591 1.182 . . . . 0.0 110.309 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.2 tp -60.24 -60.44 3.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.263 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . 0.47 HG23 ' CZ ' ' A' ' 61' ' ' PHE . 18.2 mt -45.08 -62.01 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.27 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . 0.574 ' CZ ' ' HB3' ' A' ' 19' ' ' TYR . 29.0 t80 -40.06 -60.86 0.96 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 110.98 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . 0.421 ' O ' ' N ' ' A' ' 46' ' ' ASP . 1.6 mptm? -51.53 -59.85 3.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 39.0 t -41.94 -60.62 1.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.006 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.506 ' CD1' ' OE2' ' A' ' 57' ' ' GLU . 0.0 OUTLIER -57.93 -33.04 44.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.591 1.182 . . . . 0.0 109.325 179.949 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . 0.436 ' N ' HG22 ' A' ' 45' ' ' ILE . 0.2 OUTLIER -75.12 107.84 7.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -101.09 -37.39 8.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 109.261 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . 0.445 ' OD1' ' N ' ' A' ' 49' ' ' GLY . 1.2 p30 -82.26 -48.13 11.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.564 1.165 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . 0.445 ' N ' ' OD1' ' A' ' 48' ' ' ASP . . . 102.19 34.6 4.19 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.484 1.115 . . . . 0.0 110.989 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 12.8 p30 -80.74 -24.52 38.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 0.762 . . . . 0.0 109.316 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . 0.404 ' HA2' ' CZ ' ' A' ' 42' ' ' PHE . . . 74.84 30.6 59.29 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.526 1.141 . . . . 0.0 110.944 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -139.33 163.38 32.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 0.766 . . . . 0.0 110.298 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . 0.564 HD13 ' CE2' ' A' ' 61' ' ' PHE . 28.2 mt -136.8 163.22 33.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . 0.475 ' N ' ' CG2' ' A' ' 53' ' ' ILE . 2.5 p30 -135.21 -172.61 3.1 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.442 1.089 . . . . 0.0 109.34 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 10.2 mp0 -59.07 -49.07 79.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.291 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . 0.44 ' N ' ' OD1' ' A' ' 54' ' ' ASP . 0.9 OUTLIER -66.43 -60.74 2.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.263 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.506 ' OE2' ' CD1' ' A' ' 45' ' ' ILE . 3.7 mt-10 -49.66 -30.98 9.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 110.338 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.751 ' CD1' ' CE1' ' A' ' 6' ' ' PHE . 16.5 t80 -70.41 -49.99 43.23 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 1.106 . . . . 0.0 111.001 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.5 -39.61 64.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.448 1.092 . . . . 0.0 109.29 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 11.8 tttm -75.17 -37.38 61.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . 0.564 ' CE2' HD13 ' A' ' 53' ' ' ILE . 30.5 t80 -50.94 -52.71 39.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 111.005 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 2.8 m-85 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.952 -179.997 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.451 HG22 ' N ' ' A' ' 76' ' ' GLY . 0.0 OUTLIER -48.1 -28.62 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 0.0 109.333 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . 0.451 ' N ' HG22 ' A' ' 75' ' ' ILE . . . -69.91 -59.67 5.39 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.499 1.125 . . . . 0.0 111.062 179.923 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.4 tp -53.99 -35.01 61.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 0.776 . . . . 0.0 109.32 179.926 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.11 -52.98 52.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.103 . . . . 0.0 109.276 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . 0.426 ' CG2' HD13 ' A' ' 75' ' ' ILE . 75.3 t -51.58 -56.67 4.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.132 . . . . 0.0 109.316 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -50.7 -56.17 13.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -49.14 -33.08 11.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 111.004 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.447 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -74.6 -44.16 52.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.424 1.077 . . . . 0.0 109.284 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.67 -55.55 33.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 7.8 mtt -43.78 -53.05 6.23 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.481 1.113 . . . . 0.0 111.005 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -57.53 92.68 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.386 1.053 . . . . 0.0 109.262 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 8.4 p -81.91 -0.57 4.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.36 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -85.07 -25.71 27.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.341 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 71.64 93.49 0.08 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.443 1.089 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . 0.435 ' OD1' ' N ' ' A' ' 90' ' ' GLY . 0.6 OUTLIER -168.01 -51.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 0.762 . . . . 0.0 109.304 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . 0.435 ' N ' ' OD1' ' A' ' 89' ' ' ASP . . . 94.24 46.31 3.08 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.587 1.18 . . . . 0.0 111.017 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.8 pttt -153.61 120.71 5.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 0.749 . . . . 0.0 109.24 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . 0.498 ' CD1' ' CD ' ' A' ' 96' ' ' GLU . 2.2 mm? -118.96 159.22 24.23 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.8 p -119.64 179.84 4.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 110.4 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . 0.45 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.9 OUTLIER -71.06 -35.41 71.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.277 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 12.2 tt0 -73.04 -60.02 2.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.257 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.498 ' CD ' ' CD1' ' A' ' 92' ' ' LEU . 49.1 tt0 -49.34 -54.28 17.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 110.312 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . 0.541 HG23 ' CE2' ' A' ' 101' ' ' PHE . 1.6 p -58.08 -47.18 87.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.567 1.167 . . . . 0.0 109.295 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 98' ' ' THR . . . . . 0.453 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 1.9 m -55.57 -32.2 62.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.383 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -71.37 -57.61 4.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.944 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 40.6 t80 -55.11 -36.39 65.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 110.956 -179.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.565 ' CE2' HG23 ' A' ' 109' ' ' VAL . 3.7 m-85 -75.38 -33.84 61.07 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 110.981 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.07 -47.26 45.15 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 0.0 109.286 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 9.6 mttm -46.08 -30.17 1.78 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 0.0 109.243 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -80.99 -48.36 12.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.409 1.068 . . . . 0.0 109.616 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 114.36 0.14 23.62 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . 0.527 ' CG2' ' O ' ' A' ' 106' ' ' ILE . 0.7 OUTLIER -87.64 86.75 2.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.407 0.71 . . . . 0.0 109.352 179.952 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 110' ' ' ALA . 2.3 pt-20 -75.26 -28.65 59.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.519 1.137 . . . . 0.0 110.279 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . 0.406 ' N ' ' HG3' ' A' ' 107' ' ' GLU . 1.1 pttt -46.19 -44.16 15.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . 0.565 HG23 ' CE2' ' A' ' 101' ' ' PHE . 4.2 p -51.01 -35.26 14.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -57.82 -44.2 86.24 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.103 . . . . 0.0 109.32 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -68.35 -36.79 79.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 110.313 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 14.5 tt0 -62.42 -53.85 48.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.45 1.094 . . . . 0.0 110.304 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 11.8 p -62.95 -32.99 58.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.5 ttt -64.28 -39.85 94.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.961 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -75.4 -30.41 60.08 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.149 . . . . 0.0 109.349 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . 0.534 ' HB2' ' CZ ' ' A' ' 132' ' ' PHE . . . -58.22 -52.39 65.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.287 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 3.8 t0 -64.43 83.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.259 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -93.55 -45.18 7.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . 0.46 ' ND2' ' N ' ' A' ' 120' ' ' GLY . 1.3 p-10 -50.08 -34.53 22.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 109.26 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . 0.46 ' N ' ' ND2' ' A' ' 119' ' ' ASN . . . 82.21 96.02 0.5 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.456 1.098 . . . . 0.0 110.936 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . 0.404 ' OD2' ' CD2' ' A' ' 123' ' ' TYR . 1.8 t0 -142.1 -52.12 0.41 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 0.776 . . . . 0.0 109.25 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 131.06 -39.15 1.82 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.547 1.154 . . . . 0.0 111.04 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.434 ' O ' ' CG2' ' A' ' 124' ' ' ILE . 33.6 p90 -125.77 -176.55 3.65 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.389 0.699 . . . . 0.0 110.959 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . 0.434 ' CG2' ' O ' ' A' ' 123' ' ' TYR . 1.1 pt -153.68 168.58 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 11.4 p -127.86 -174.0 3.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.399 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 2.8 pp -75.38 -37.04 60.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -68.61 -47.83 65.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 110.319 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . 0.409 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 43.2 tt0 -62.65 -33.37 74.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 110.249 -179.945 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 41.6 t80 -72.36 -40.0 67.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.998 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.26 -54.38 25.62 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.316 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 23.1 mt-10 -61.6 -33.84 74.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 0.0 110.306 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . 0.534 ' CZ ' ' HB2' ' A' ' 116' ' ' ALA . 12.3 t80 -62.45 -38.79 91.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 111.005 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 2.2 t -67.29 -29.23 68.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 110.029 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.579 1.174 . . . . 0.0 109.342 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.266 -0.272 . . . . 0.0 110.266 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -52.8 -34.43 53.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.265 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -67.17 -45.4 77.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.365 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.575 ' CD1' HG23 ' A' ' 17' ' ' VAL . 0.2 OUTLIER -60.6 -57.07 14.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 111.049 179.976 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.89 -32.64 72.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.094 . . . . 0.0 109.307 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 5.3 tt0 -57.14 -57.64 11.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.4 1.063 . . . . 0.0 110.353 179.906 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.462 ' O ' ' CD1' ' A' ' 9' ' ' ILE . 0.1 OUTLIER -61.92 -34.38 62.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 42.7 t0 -69.66 62.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.159 . . . . 0.0 109.286 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.442 ' N ' ' O ' ' A' ' 9' ' ' ILE . 86.0 t -48.84 -35.18 6.65 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.579 1.174 . . . . 0.0 109.32 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.6 m120 -51.51 -46.44 63.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 109.302 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 78.2 39.24 23.7 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.516 1.135 . . . . 0.0 110.953 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -93.15 -29.75 15.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 0.757 . . . . 0.0 109.281 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 96.45 39.49 4.19 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.568 1.167 . . . . 0.0 111.032 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -159.07 170.22 22.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 0.0 109.325 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.575 HG23 ' CD1' ' A' ' 6' ' ' PHE . 2.4 t -132.42 163.81 36.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.427 1.079 . . . . 0.0 109.25 -179.913 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' SER . . . . . 0.499 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 1.7 p -130.53 171.52 12.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.431 1.082 . . . . 0.0 110.035 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 2.0 t80 -58.3 -45.13 88.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.521 1.138 . . . . 0.0 111.07 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -72.08 -31.02 65.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 1.154 . . . . 0.0 110.286 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -70.94 -46.16 62.92 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.498 1.124 . . . . 0.0 110.343 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 9.8 p -66.26 -36.5 77.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 109.297 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.5 ttmt -64.73 -43.76 92.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 109.334 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.31 -34.35 77.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 44.1 t80 -60.91 -60.18 4.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.079 . . . . 0.0 111.049 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 7.5 p -64.02 -32.38 57.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.403 ' O ' ' C ' ' A' ' 28' ' ' LYS . 43.4 t -52.73 -43.75 65.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.037 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 27' ' ' SER . 1.1 tttm -39.95 -38.49 0.71 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 0.0 109.241 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -76.95 -87.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.324 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.7 mmt85 -134.39 -168.72 2.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 110.33 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -143.66 53.06 1.32 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 3.3 mt -83.32 65.7 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 109.34 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 64.45 34.14 10.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.327 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.518 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 8.4 p30 -56.76 -28.76 61.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 25.2 mt-10 -51.94 -61.41 2.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.279 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 39' ' ' GLN . 0.2 OUTLIER -68.42 -61.79 1.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.311 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.41 ' C ' ' O ' ' A' ' 36' ' ' GLN . 0.2 OUTLIER -39.83 -58.5 1.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.127 . . . . 0.0 109.302 179.94 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.518 ' CB ' ' O ' ' A' ' 34' ' ' ASN . 4.1 tt -54.01 -42.61 69.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.352 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.475 ' O ' ' CB ' ' A' ' 43' ' ' LYS . 0.5 OUTLIER -59.81 -30.47 68.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 110.327 179.938 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.99 -61.31 1.83 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 18.6 tt -57.54 -58.71 4.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.464 1.103 . . . . 0.0 109.293 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . . . . . . . . . 28.7 t80 -47.3 -59.83 2.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.092 . . . . 0.0 110.99 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . 0.475 ' CB ' ' O ' ' A' ' 39' ' ' GLN . 0.0 OUTLIER -49.82 -41.08 44.0 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -62.79 -42.8 99.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 0.0 110.035 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.415 ' CG2' ' N ' ' A' ' 46' ' ' ASP . 1.2 tp -71.27 -47.81 57.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.596 1.185 . . . . 0.0 109.292 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . 0.415 ' N ' ' CG2' ' A' ' 45' ' ' ILE . 1.0 OUTLIER -66.88 95.52 0.37 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 109.294 179.968 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -73.06 -40.58 64.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.374 179.927 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -79.69 -51.36 9.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 98.9 34.48 5.17 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . 0.401 ' N ' ' OD1' ' A' ' 50' ' ' ASN . 4.7 p30 -66.27 -29.76 70.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 0.785 . . . . 0.0 109.268 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 102.75 -0.41 48.87 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.544 1.153 . . . . 0.0 111.068 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -134.78 169.14 17.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.5 0.765 . . . . 0.0 110.339 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . 0.49 ' CD1' ' HB ' ' A' ' 17' ' ' VAL . 0.8 OUTLIER -138.07 -175.35 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.523 1.139 . . . . 0.0 109.273 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . 0.516 ' OD1' ' N ' ' A' ' 56' ' ' ASN . 3.4 p30 -126.98 -158.57 0.88 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.443 1.089 . . . . 0.0 109.201 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -69.46 -60.93 2.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 110.287 -179.941 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . 0.516 ' N ' ' OD1' ' A' ' 54' ' ' ASP . 2.4 t30 -56.7 -60.58 3.34 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -41.42 -41.83 2.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 110.272 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.413 ' CD1' ' C ' ' A' ' 58' ' ' PHE . 1.4 t80 -69.76 -40.24 76.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 111.01 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . 0.424 ' N ' ' O ' ' A' ' 56' ' ' ASN . . . -55.4 -46.3 76.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.33 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 17.6 tttm -67.32 -46.35 73.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.599 1.187 . . . . 0.0 109.291 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 11.2 t80 -50.72 -48.83 58.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.467 1.104 . . . . 0.0 111.011 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 1.7 t80 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 111.078 179.96 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 69.9 mttt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 12.0 mm -62.56 -46.86 95.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -47.31 -59.68 5.65 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.493 1.12 . . . . 0.0 110.98 -179.941 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.1 tp -56.57 -48.72 76.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 0.771 . . . . 0.0 109.282 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 52.2 tttt -47.69 -43.87 26.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.343 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 75.2 t -62.1 -59.04 4.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.398 1.061 . . . . 0.0 109.254 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -44.07 -57.98 3.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 3.9 m-30 -54.12 -36.35 63.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 111.037 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.43 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -66.86 -36.28 81.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 0.0 109.243 -179.959 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.93 -42.72 89.74 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 1.143 . . . . 0.0 109.252 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 84' ' ' MET . . . . . 0.452 ' O ' ' N ' ' A' ' 86' ' ' VAL . 3.0 mtp -54.47 -51.44 65.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 111.069 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -63.86 78.46 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . 0.452 ' N ' ' O ' ' A' ' 84' ' ' MET . 69.1 t -67.15 -29.81 47.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . 0.407 ' OD1' ' N ' ' A' ' 88' ' ' GLY . 1.3 p30 -68.12 -48.55 65.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . 0.407 ' N ' ' OD1' ' A' ' 87' ' ' ASP . . . 99.78 78.47 1.37 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.59 1.181 . . . . 0.0 111.042 -179.889 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -130.97 -45.91 1.03 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 0.793 . . . . 0.0 109.32 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 108.02 1.36 33.91 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.473 1.108 . . . . 0.0 111.038 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.9 mttm -122.07 176.44 5.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 0.745 . . . . 0.0 109.284 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -154.33 168.25 27.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.438 1.086 . . . . 0.0 109.297 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 93' ' ' THR . . . . . 0.559 HG22 ' CD2' ' A' ' 123' ' ' TYR . 30.7 p -130.31 -176.09 3.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 110.442 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . 0.424 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -74.74 -34.01 62.45 Favored 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -70.05 -50.0 45.58 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 110.225 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -59.18 -60.62 3.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 110.288 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . 0.42 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.4 OUTLIER -50.69 -44.43 25.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 98' ' ' THR . . . . . 0.424 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 10.3 m -63.21 -29.86 71.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 110.431 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.26 -50.2 19.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.968 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 7.8 t80 -57.97 -46.17 85.56 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 111.005 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.557 ' CD2' HG13 ' A' ' 109' ' ' VAL . 11.5 m-85 -74.65 -30.35 61.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 110.975 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 6.6 mttt -41.6 -29.92 0.2 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.518 1.136 . . . . 0.0 109.217 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . 0.424 ' N ' ' C ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -44.26 -38.67 3.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 109.231 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 24.0 m-70 -97.95 -42.51 7.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 109.573 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . 0.408 ' O ' ' N ' ' A' ' 107' ' ' GLU . . . 94.75 17.13 39.51 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . . . . . . . . . 2.0 pt -66.23 76.98 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.493 0.761 . . . . 0.0 109.238 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.453 ' O ' ' N ' ' A' ' 110' ' ' ALA . 1.7 pp20? -46.32 -29.79 1.8 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.426 1.079 . . . . 0.0 110.295 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . 0.416 ' O ' ' N ' ' A' ' 111' ' ' GLU . 1.5 tppt? -43.18 -51.73 5.9 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.501 1.126 . . . . 0.0 109.335 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . 0.557 HG13 ' CD2' ' A' ' 101' ' ' PHE . 3.8 t -48.79 -40.24 11.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.294 179.918 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -57.94 -35.22 70.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.416 ' N ' ' O ' ' A' ' 108' ' ' LYS . 2.5 tp10 -74.32 -39.23 62.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 110.282 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -67.85 -32.08 72.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 110.275 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 35.9 t -75.01 -44.48 44.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.338 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.06 -43.52 91.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 111.009 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 2.1 tttm -75.33 -32.74 61.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.458 1.099 . . . . 0.0 109.254 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . 0.409 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -64.23 -54.09 38.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.287 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 2.1 t70 -66.34 77.4 0.1 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . 0.409 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -72.79 -45.76 56.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -52.7 -31.87 39.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 72.65 113.96 0.06 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.485 1.116 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . 0.425 ' OD1' ' N ' ' A' ' 122' ' ' GLY . 22.1 p-10 -178.0 -41.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 0.753 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . 0.425 ' N ' ' OD1' ' A' ' 121' ' ' ASP . . . 94.26 35.17 6.1 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.518 1.136 . . . . 0.0 111.059 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.559 ' CD2' HG22 ' A' ' 93' ' ' THR . 9.7 t80 -155.7 119.67 4.51 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.507 0.769 . . . . 0.0 110.987 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 16.6 tt -121.93 170.35 12.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 6.9 p -129.88 -176.75 4.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 110.417 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -74.32 -43.06 58.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 109.282 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -66.76 -55.87 13.05 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.492 1.12 . . . . 0.0 110.365 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . 0.478 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 55.0 tt0 -45.94 -36.3 5.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.261 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -74.76 -52.06 12.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 111.042 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -48.52 -55.12 11.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -64.69 -49.57 70.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 110.286 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . 0.478 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 14.9 t80 -48.63 -33.58 10.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 110.99 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 5.6 t -53.86 -39.93 66.08 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.558 1.161 . . . . 0.0 110.009 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.292 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 17.7 mt-10 . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -67.35 -29.95 69.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 109.408 179.893 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.5 tp -42.12 -59.98 1.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 49.1 t80 -47.32 -32.77 5.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 111.027 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -73.06 -54.21 9.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 36.0 tt0 -46.4 -42.96 15.88 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 110.317 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.649 ' CD1' ' CE1' ' A' ' 25' ' ' PHE . 1.5 mt -51.06 -29.68 8.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.26 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.432 ' N ' ' O ' ' A' ' 7' ' ' LYS . 42.3 m-20 -67.38 70.06 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.46 ' N ' ' O ' ' A' ' 9' ' ' ILE . 3.1 m -40.44 -64.33 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 109.354 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . 0.453 ' CG ' ' N ' ' A' ' 13' ' ' GLY . 10.1 p-10 -45.98 -46.58 16.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.444 1.09 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . 0.453 ' N ' ' CG ' ' A' ' 12' ' ' ASN . . . 94.77 94.37 1.66 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.464 1.102 . . . . 0.0 111.008 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.467 ' OD1' ' N ' ' A' ' 14' ' ' ASP . 5.1 p-10 -141.04 -47.09 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 0.75 . . . . 0.0 109.248 -179.944 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 122.17 -9.55 9.55 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.489 1.118 . . . . 0.0 110.971 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -122.22 175.16 6.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 0.744 . . . . 0.0 109.246 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.468 ' CG1' ' N ' ' A' ' 18' ' ' SER . 0.5 OUTLIER -134.52 177.38 6.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' SER . . . . . 0.468 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 27.6 p -122.89 -174.79 3.01 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.368 1.042 . . . . 0.0 110.004 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.476 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 22.9 p90 -69.13 -37.97 78.61 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.403 1.064 . . . . 0.0 110.991 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.476 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 6.3 tt0 -76.58 -37.55 56.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.298 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.452 ' HB3' ' CG2' ' A' ' 17' ' ' VAL . 8.0 tt0 -67.28 -40.23 86.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.569 1.168 . . . . 0.0 110.293 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.469 HG13 ' CD2' ' A' ' 38' ' ' LEU . 9.8 p -70.12 -42.54 79.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.351 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.458 ' CB ' HD23 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -64.93 -29.95 70.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 179.973 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.453 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -71.61 -45.44 62.12 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.562 1.164 . . . . 0.0 109.206 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . 0.649 ' CE1' ' CD1' ' A' ' 9' ' ' ILE . 5.9 t80 -58.9 -53.59 56.69 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.526 1.141 . . . . 0.0 110.957 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 9.7 p -56.48 -49.67 76.29 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.411 0 O-C-N 124.47 1.106 . . . . 0.0 109.249 -179.931 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.416 ' C ' ' N ' ' A' ' 29' ' ' LYS . 11.7 p -43.84 -49.17 8.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 110.009 -179.93 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.26 -29.52 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 109.265 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.416 ' N ' ' C ' ' A' ' 27' ' ' SER . 6.2 ttmt -74.34 -76.95 0.12 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.284 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 5.0 mmm180 -133.8 -168.64 2.15 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 110.324 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -151.26 52.81 0.84 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.227 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.416 HG22 ' N ' ' A' ' 33' ' ' LYS . 9.7 tp -101.2 -55.35 6.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.416 ' N ' HG22 ' A' ' 32' ' ' ILE . 3.9 mttt -161.42 39.98 0.14 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.576 1.173 . . . . 0.0 109.331 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.491 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 3.4 p-10 -66.87 -34.37 77.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 32.2 tt0 -65.93 -55.99 14.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.302 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 6.7 tp-100 -55.44 -60.6 3.19 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.581 1.176 . . . . 0.0 110.27 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -51.36 -56.91 10.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 109.279 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.491 ' CB ' ' O ' ' A' ' 34' ' ' ASN . 0.7 OUTLIER -51.32 -33.2 28.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.108 . . . . 0.0 109.298 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -63.44 -48.35 78.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 1.093 . . . . 0.0 110.264 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.0 mp -61.07 -60.63 3.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.31 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . 0.536 HG22 ' CE1' ' A' ' 61' ' ' PHE . 61.4 mt -50.98 -60.42 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . 0.476 ' CB ' ' O ' ' A' ' 38' ' ' LEU . 48.3 t80 -42.57 -61.51 1.21 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.955 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.12 -29.86 58.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.44 1.088 . . . . 0.0 109.267 -179.916 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' SER . . . . . 0.415 ' N ' ' O ' ' A' ' 41' ' ' ILE . 0.2 OUTLIER -66.71 -56.26 11.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 110.06 179.944 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.406 HG23 ' N ' ' A' ' 46' ' ' ASP . 9.6 tp -65.14 -37.88 81.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.452 1.095 . . . . 0.0 109.325 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . 0.406 ' N ' HG23 ' A' ' 45' ' ' ILE . 0.1 OUTLIER -55.86 99.85 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 0.0 109.347 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -112.73 -45.77 3.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . 0.419 ' OD2' ' ND2' ' A' ' 50' ' ' ASN . 1.0 OUTLIER -66.9 -40.87 87.86 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.334 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 104.8 15.64 19.76 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.501 1.125 . . . . 0.0 110.984 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . 0.428 ' OD1' ' N ' ' A' ' 51' ' ' GLY . 12.8 p30 -74.31 -29.23 61.53 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.566 0.804 . . . . 0.0 109.323 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . 0.428 ' N ' ' OD1' ' A' ' 50' ' ' ASN . . . 72.96 30.66 63.01 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.424 1.077 . . . . 0.0 111.033 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -126.56 165.4 19.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 0.746 . . . . 0.0 110.279 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . 0.421 HG21 ' CB ' ' A' ' 57' ' ' GLU . 74.1 mt -136.81 119.96 21.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 22.9 p30 -117.19 -177.39 3.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.433 1.083 . . . . 0.0 109.34 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -39.39 -41.29 0.92 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.543 1.152 . . . . 0.0 110.303 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -65.73 -60.61 2.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.56 1.163 . . . . 0.0 109.34 179.94 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.421 ' CB ' HG21 ' A' ' 53' ' ' ILE . 2.2 mm-40 -55.7 -33.91 64.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.336 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.401 ' O ' ' CB ' ' A' ' 61' ' ' PHE . 30.6 t80 -64.02 -58.15 7.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -49.67 -45.16 48.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 0.0 109.272 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 9.5 mttt -67.91 -29.83 69.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.343 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . 0.536 ' CE1' HG22 ' A' ' 41' ' ' ILE . 0.5 OUTLIER -61.77 -56.39 20.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.438 1.086 . . . . 0.0 111.025 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 10.3 t80 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.417 1.073 . . . . 0.0 110.952 -179.955 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 9.9 mmtt . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 1.3 pp -58.36 -29.73 38.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 109.269 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -69.06 -59.78 5.66 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.481 1.113 . . . . 0.0 110.985 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 10.5 tt -56.21 -32.1 64.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 0.772 . . . . 0.0 109.32 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 16.5 ttpt -68.73 -49.79 55.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 12.8 t -55.04 -48.54 75.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -56.58 -50.42 71.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.334 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 2.5 t80 -56.6 -32.78 65.59 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 1.154 . . . . 0.0 111.025 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.45 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -75.29 -35.43 61.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 179.959 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.14 -47.08 87.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.31 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 38.7 mmt -55.03 -38.09 67.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 111.0 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -78.15 62.31 2.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -87.62 13.42 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.351 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -101.77 -33.06 9.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.577 1.173 . . . . 0.0 109.173 -179.904 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 102.86 89.7 2.11 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.413 1.07 . . . . 0.0 111.026 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -157.47 -48.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 0.749 . . . . 0.0 109.354 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 89.35 20.54 44.79 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.424 1.078 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 9.3 pttt -153.49 156.01 37.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 0.745 . . . . 0.0 109.26 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 17.6 mt -120.29 165.24 15.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.349 179.936 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 93' ' ' THR . . . . . 0.522 HG21 ' CE2' ' A' ' 123' ' ' TYR . 1.2 p -120.3 -175.16 2.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.435 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 86.9 mttt -75.57 -50.02 16.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 109.279 -179.936 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . 0.4 ' HG3' ' N ' ' A' ' 96' ' ' GLU . 8.8 pt-20 -58.03 -36.72 73.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 110.316 179.909 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.4 ' N ' ' HG3' ' A' ' 95' ' ' GLU . 46.2 mt-10 -69.68 -60.56 2.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 110.35 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . 0.472 ' O ' ' CD1' ' A' ' 101' ' ' PHE . 0.3 OUTLIER -48.17 -44.02 12.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.132 . . . . 0.0 109.306 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 98' ' ' THR . . . . . 0.401 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 0.6 OUTLIER -72.03 -29.57 64.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.445 -179.978 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 4.8 t -67.64 -44.27 78.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.006 179.936 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -75.22 -43.72 50.18 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.959 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.472 ' CD1' ' O ' ' A' ' 97' ' ' VAL . 4.1 m-85 -65.67 -30.43 71.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.145 . . . . 0.0 110.978 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -42.69 -30.98 0.41 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.532 1.145 . . . . 0.0 109.264 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 1.2 mptp? -50.1 -42.22 49.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.109 . . . . 0.0 109.33 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . 0.401 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.1 OUTLIER -63.93 -58.74 5.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.097 . . . . 0.0 109.605 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.39 -24.1 4.21 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.439 1.087 . . . . 0.0 111.055 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -73.44 78.65 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.505 0.767 . . . . 0.0 109.342 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.407 ' HG3' ' N ' ' A' ' 108' ' ' LYS . 2.7 pt-20 -63.1 -30.14 71.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.319 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.1 OUTLIER -43.73 -38.29 3.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 0.0 109.332 179.981 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -43.92 -30.93 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.35 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . . . . . . . . . . . -60.62 -47.07 87.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 109.369 179.923 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' A' ' 108' ' ' LYS . 25.8 tt0 -70.21 -31.13 68.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.232 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.63 -48.48 77.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.249 -179.919 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 11.6 p -69.58 -36.38 70.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.602 1.189 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.9 ttt -56.73 -47.31 80.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.136 . . . . 0.0 111.032 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 8.0 mttt -75.27 -30.88 60.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 1.094 . . . . 0.0 109.256 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -57.61 -52.43 65.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 109.287 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . 0.444 ' C ' ' N ' ' A' ' 119' ' ' ASN . 12.0 t70 -44.07 -65.62 0.49 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 40.45 29.8 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 109.309 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . 0.444 ' N ' ' C ' ' A' ' 117' ' ' ASP . 34.0 m120 -107.01 -49.1 3.35 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.474 1.109 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 111.29 62.1 0.48 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.435 1.084 . . . . 0.0 111.026 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 1.6 p-10 -156.31 -47.13 0.07 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.545 0.791 . . . . 0.0 109.296 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . 0.416 ' C ' ' CD1' ' A' ' 123' ' ' TYR . . . 88.89 25.98 27.99 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.481 1.113 . . . . 0.0 111.05 -179.916 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.522 ' CE2' HG21 ' A' ' 93' ' ' THR . 36.0 m-85 -146.44 158.97 43.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.578 0.811 . . . . 0.0 110.972 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . 0.484 ' CG2' ' N ' ' A' ' 125' ' ' THR . 46.2 mt -144.94 163.53 13.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 125' ' ' THR . . . . . 0.484 ' N ' ' CG2' ' A' ' 124' ' ' ILE . 71.0 p -121.13 172.15 8.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.432 1.082 . . . . 0.0 110.389 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 1.2 pp -67.0 -34.89 78.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.443 1.089 . . . . 0.0 109.299 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -70.21 -46.49 64.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.329 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 49.4 tt0 -64.18 -32.4 73.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 12.5 t80 -71.17 -44.58 65.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.938 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . 0.452 ' CD1' ' N ' ' A' ' 131' ' ' GLU . 0.3 OUTLIER -61.24 -56.39 21.14 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.468 1.105 . . . . 0.0 109.276 -179.938 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . 0.452 ' N ' ' CD1' ' A' ' 130' ' ' LEU . 1.2 tt0 -58.32 -43.46 88.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -51.84 -41.85 62.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.954 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -52.05 -29.73 22.52 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.554 1.159 . . . . 0.0 110.012 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.57 1.169 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -58.18 -36.28 72.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.344 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.41 -59.7 3.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.566 ' CZ ' ' HB ' ' A' ' 17' ' ' VAL . 18.7 t80 -49.39 -35.61 19.4 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.555 1.159 . . . . 0.0 110.966 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.3 -38.86 60.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 109.278 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 -60.99 -57.72 11.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.401 HG23 ' N ' ' A' ' 10' ' ' ASP . 0.9 OUTLIER -46.2 -36.54 2.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 109.261 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.401 ' N ' HG23 ' A' ' 9' ' ' ILE . 38.2 t0 -72.09 73.85 0.92 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.519 1.137 . . . . 0.0 109.333 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 78.2 t -51.25 -42.37 26.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 12.2 m120 -49.19 -38.93 27.53 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.478 1.111 . . . . 0.0 109.352 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 73.4 55.06 6.34 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.498 1.124 . . . . 0.0 111.01 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -109.97 -26.34 9.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.415 0.715 . . . . 0.0 109.286 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 97.95 12.6 45.95 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.529 1.143 . . . . 0.0 110.973 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -132.78 157.63 44.48 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.526 0.78 . . . . 0.0 109.344 179.938 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.566 ' HB ' ' CZ ' ' A' ' 6' ' ' PHE . 1.6 p -119.65 171.54 7.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' SER . . . . . 0.406 ' O ' ' HB ' ' A' ' 22' ' ' VAL . 25.7 p -132.73 -176.92 4.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.57 1.169 . . . . 0.0 109.965 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.424 ' CD1' ' O ' ' A' ' 19' ' ' TYR . 2.0 t80 -71.08 -34.76 71.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.155 . . . . 0.0 110.979 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.1 mt-10 -74.57 -37.0 63.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.569 1.168 . . . . 0.0 110.262 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -73.76 -45.17 53.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.575 1.172 . . . . 0.0 110.328 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.507 HG13 ' CD2' ' A' ' 38' ' ' LEU . 1.4 p -61.0 -46.71 96.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 109.249 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.44 ' N ' ' CG1' ' A' ' 22' ' ' VAL . 38.6 pttt -64.09 -38.33 90.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -65.77 -38.35 88.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.564 1.165 . . . . 0.0 109.337 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -63.94 -60.29 3.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 111.057 179.937 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 12.7 p -52.4 -42.88 39.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 86.2 p -64.08 -33.31 75.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.006 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.5 ttpp -45.77 -32.57 2.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 0.0 109.326 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -76.19 -69.0 0.53 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.085 . . . . 0.0 109.251 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 13.3 mtp180 -141.62 -166.85 2.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.309 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.29 68.02 1.34 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.583 1.177 . . . . 0.0 109.284 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 19.6 pt -104.17 40.25 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.419 1.074 . . . . 0.0 109.31 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 79.12 36.75 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 0.0 109.292 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.492 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 8.3 p30 -62.1 -28.88 69.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.357 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.79 -56.82 16.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.31 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.415 ' O ' ' N ' ' A' ' 39' ' ' GLN . 8.6 tt0 -66.08 -60.94 2.33 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -43.78 -53.13 6.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.507 ' CD2' HG13 ' A' ' 22' ' ' VAL . 0.9 OUTLIER -61.17 -36.47 79.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 109.293 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.465 ' O ' ' CB ' ' A' ' 43' ' ' LYS . 3.2 tt0 -61.59 -34.04 74.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 110.329 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.08 -60.77 2.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . 0.435 ' CG2' ' HA ' ' A' ' 38' ' ' LEU . 7.3 tp -56.75 -60.38 2.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . 0.488 ' CB ' ' O ' ' A' ' 38' ' ' LEU . 68.7 t80 -46.31 -51.77 14.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.122 . . . . 0.0 110.98 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . 0.465 ' CB ' ' O ' ' A' ' 39' ' ' GLN . 0.9 OUTLIER -56.23 -34.58 66.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.269 -179.963 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.75 -61.61 1.7 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 109.986 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.405 ' CG1' ' HA ' ' A' ' 42' ' ' PHE . 2.7 pp -57.38 -44.86 85.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 24.3 t0 -114.34 100.65 8.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.107 . . . . 0.0 109.314 -179.935 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -121.09 4.97 10.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . 0.433 ' O ' ' C ' ' A' ' 49' ' ' GLY . 1.3 p30 -89.26 36.34 0.82 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . 0.433 ' C ' ' O ' ' A' ' 48' ' ' ASP . . . 34.73 42.26 0.31 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.487 1.117 . . . . 0.0 111.008 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 9.0 t-20 -97.19 -33.33 11.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 0.77 . . . . 0.0 109.288 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 47.76 22.24 1.83 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.464 1.103 . . . . 0.0 111.004 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -144.63 120.93 10.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 0.766 . . . . 0.0 110.263 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . 0.482 HG13 ' CG1' ' A' ' 17' ' ' VAL . 1.0 OUTLIER -119.95 179.63 2.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . 0.408 ' O ' ' N ' ' A' ' 58' ' ' PHE . 2.2 p30 -130.33 -177.09 4.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 1.4 pp0? -52.37 -49.25 64.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 21.2 t30 -66.55 -59.42 3.64 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.478 1.111 . . . . 0.0 109.238 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -50.5 -33.86 22.96 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.616 1.197 . . . . 0.0 110.31 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.408 ' N ' ' O ' ' A' ' 54' ' ' ASP . 38.9 t80 -74.82 -44.94 46.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.971 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.36 -42.45 63.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 -179.929 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.15 -47.97 54.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.254 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . 0.468 ' CD1' ' C ' ' A' ' 61' ' ' PHE . 0.0 OUTLIER -52.9 -33.82 52.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 110.975 -179.955 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 33.7 t80 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 110.992 -179.97 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 27.8 mttp . . . . . 0 N--CA 1.451 -0.384 0 N-CA-C 109.371 -0.603 . . . . 0.0 109.371 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 45.2 mt -60.36 -32.14 50.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.419 1.074 . . . . 0.0 109.325 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -65.26 -57.0 12.56 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.515 1.135 . . . . 0.0 111.013 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 5.8 tt -56.41 -34.9 67.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 0.798 . . . . 0.0 109.332 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.62 -50.6 66.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.583 1.177 . . . . 0.0 109.3 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 63.5 t -51.5 -56.7 4.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.36 -60.13 3.47 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.076 . . . . 0.0 109.397 179.92 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -44.61 -34.46 2.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.092 . . . . 0.0 110.952 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -73.62 -49.73 24.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -52.98 -55.46 23.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 0.0 109.245 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 17.9 mmt -43.13 -54.74 4.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -58.39 94.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 109.322 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 62.4 t -89.69 -25.28 5.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -54.2 -40.72 67.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.304 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 87.04 90.64 1.0 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.527 1.142 . . . . 0.0 110.952 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -159.72 -48.18 0.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 0.785 . . . . 0.0 109.331 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 101.8 31.87 5.27 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.448 1.093 . . . . 0.0 111.018 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -148.95 161.23 42.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 0.778 . . . . 0.0 109.324 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 5.5 mp -139.5 166.24 25.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.275 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 18.7 p -123.28 178.27 5.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 110.43 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.02 -33.45 70.37 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.573 1.171 . . . . 0.0 109.299 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 -75.29 -30.7 60.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.291 -179.938 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 17.5 tt0 -69.24 -46.2 67.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 110.324 179.922 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . 0.424 HG13 ' CD2' ' A' ' 101' ' ' PHE . 1.1 t -72.27 -37.66 59.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.431 1.082 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 98' ' ' THR . . . . . 0.449 ' HA ' ' CB ' ' A' ' 110' ' ' ALA . 1.3 m -63.65 -50.08 70.69 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.427 1.079 . . . . 0.0 110.368 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 8.3 t -68.21 -52.73 30.98 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.532 1.145 . . . . 0.0 109.984 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -44.74 -49.21 10.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.572 1.17 . . . . 0.0 111.028 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.667 ' CE2' ' CG1' ' A' ' 109' ' ' VAL . 11.6 m-85 -75.18 -29.7 60.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.113 . . . . 0.0 111.044 179.931 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 3.9 tptt -49.95 -32.26 14.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -65.29 -32.43 74.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.445 1.09 . . . . 0.0 109.3 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . 0.443 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.1 OUTLIER -88.18 -50.67 6.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.434 1.083 . . . . 0.0 109.587 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 123.37 -12.92 8.38 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.562 1.164 . . . . 0.0 110.995 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . 0.46 ' CG2' ' O ' ' A' ' 106' ' ' ILE . 2.3 tt -72.56 74.93 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.552 0.795 . . . . 0.0 109.325 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.43 ' O ' ' N ' ' A' ' 111' ' ' GLU . 1.4 tt0 -75.09 -30.07 60.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.524 1.14 . . . . 0.0 110.278 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 7.4 mtmt -42.09 -59.64 1.69 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 109.33 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . 0.667 ' CG1' ' CE2' ' A' ' 101' ' ' PHE . 1.0 OUTLIER -54.78 -43.47 67.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.391 179.93 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . 0.449 ' CB ' ' HA ' ' A' ' 98' ' ' THR . . . -61.02 -32.58 72.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.43 ' N ' ' O ' ' A' ' 107' ' ' GLU . 3.7 tt0 -71.87 -39.93 69.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 1.136 . . . . 0.0 110.304 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -72.33 -30.99 65.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.469 1.105 . . . . 0.0 110.346 179.937 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . 0.422 ' CG1' HG11 ' A' ' 97' ' ' VAL . 40.8 t -73.53 -39.06 53.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.379 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.8 ttp -69.89 -38.79 76.46 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.49 1.118 . . . . 0.0 111.043 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 21.4 mttt -75.21 -30.02 60.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.273 -179.937 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.28 -52.54 58.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.326 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 46.3 t0 -70.69 79.97 0.6 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -126.87 24.65 6.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 7.4 p-10 -94.36 33.2 1.43 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.538 1.149 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 50.48 51.57 31.78 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.474 1.109 . . . . 0.0 110.999 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -124.73 -63.99 1.14 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.545 0.791 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 111.21 -30.18 8.17 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.485 1.116 . . . . 0.0 111.024 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 24.3 p90 -133.61 154.78 50.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 0.788 . . . . 0.0 110.976 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 1.4 pp -122.99 170.16 13.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.283 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 62.1 p -122.19 160.99 24.02 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.572 1.17 . . . . 0.0 110.366 -179.925 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 3.5 pp -59.28 -39.04 81.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.155 . . . . 0.0 109.215 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -66.84 -46.51 74.86 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 110.35 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 42.5 tt0 -65.57 -38.72 90.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 110.251 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 62.2 t80 -64.99 -43.33 92.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 111.05 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -61.32 -51.56 68.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.242 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 23.5 mt-10 -60.39 -31.69 70.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 110.28 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 3.7 t80 -57.79 -46.02 85.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 0.0 110.989 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.07 -29.91 60.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.953 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 2.1 tp . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.959 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.302 -0.258 . . . . 0.0 110.302 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . 0.439 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -74.96 -51.29 14.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.406 ' C ' ' O ' ' A' ' 4' ' ' ALA . 1.6 mm? -40.05 -58.76 1.37 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.584 ' CE2' ' CG2' ' A' ' 17' ' ' VAL . 0.9 OUTLIER -44.21 -38.73 3.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 0.0 111.03 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.3 OUTLIER -73.52 -43.81 59.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.358 179.932 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 12.3 tt0 -50.94 -54.67 22.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.31 179.934 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -57.35 -29.25 32.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 0.0 109.315 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 22.9 t70 -83.46 49.63 1.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 109.256 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.453 ' O ' ' C ' ' A' ' 12' ' ' ASN . 2.2 m -41.13 -61.69 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.363 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . 0.498 ' H ' ' ND2' ' A' ' 12' ' ' ASN . 0.1 OUTLIER -35.39 -47.42 0.43 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.29 179.956 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 91.27 104.32 1.35 Allowed Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.492 1.12 . . . . 0.0 111.009 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -154.02 -45.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 0.749 . . . . 0.0 109.31 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 107.26 27.76 5.18 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.46 1.1 . . . . 0.0 111.001 -179.939 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.495 ' CB ' ' O ' ' A' ' 53' ' ' ILE . . . -149.38 161.83 41.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.446 0.733 . . . . 0.0 109.275 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.584 ' CG2' ' CE2' ' A' ' 6' ' ' PHE . 21.3 t -119.52 157.24 21.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 25.0 p -125.25 162.49 24.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.417 1.073 . . . . 0.0 110.035 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.434 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 21.2 p90 -50.9 -33.62 24.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.538 1.149 . . . . 0.0 111.021 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.434 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 10.9 tt0 -75.35 -46.88 30.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 110.325 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -68.61 -33.05 73.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 110.266 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.619 ' CG1' ' CD1' ' A' ' 38' ' ' LEU . 0.3 OUTLIER -70.5 -41.56 78.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.237 -179.956 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.455 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.1 OUTLIER -69.92 -29.97 67.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.087 . . . . 0.0 109.301 -179.938 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.455 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -75.59 -40.42 56.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 8.7 t80 -61.84 -52.32 64.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 110.958 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 7.8 p -63.48 -45.33 98.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.33 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.412 ' C ' ' N ' ' A' ' 29' ' ' LYS . 43.9 t -51.91 -47.63 64.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.098 . . . . 0.0 109.981 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 7.0 mttt -40.49 -31.74 0.16 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 109.332 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.412 ' N ' ' C ' ' A' ' 27' ' ' SER . 0.0 OUTLIER -75.13 -73.66 0.24 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.145 . . . . 0.0 109.267 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 1.3 mmt-85 -130.33 -168.32 1.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.258 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.08 51.35 1.22 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -94.93 56.83 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.213 -179.924 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 51.0 mmtt 66.26 36.01 5.65 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.478 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 7.3 p30 -61.92 -29.36 70.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 109.311 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -52.27 -59.98 3.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.413 1.07 . . . . 0.0 110.308 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.407 ' O ' ' C ' ' A' ' 37' ' ' LEU . 29.7 tp60 -73.47 -58.83 3.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 110.344 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 36' ' ' GLN . 3.1 tt -39.25 -46.06 1.47 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.619 ' CD1' ' CG1' ' A' ' 22' ' ' VAL . 3.3 tm? -67.65 -57.46 6.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.446 1.091 . . . . 0.0 109.278 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 23.1 tm0? -39.77 -54.97 2.03 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.113 . . . . 0.0 110.295 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 tt -59.64 -59.41 5.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . 0.455 ' CG2' ' N ' ' A' ' 42' ' ' PHE . 0.2 OUTLIER -39.78 -60.63 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.346 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . 0.455 ' N ' ' CG2' ' A' ' 41' ' ' ILE . 8.6 t80 -48.53 -60.64 2.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 110.982 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.36 -30.24 2.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.081 . . . . 0.0 109.292 -179.908 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.62 -50.15 16.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.485 1.115 . . . . 0.0 109.979 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 5.5 mm -69.34 -60.65 2.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.074 . . . . 0.0 109.306 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . 0.442 ' N ' ' O ' ' A' ' 42' ' ' PHE . 0.4 OUTLIER -73.4 92.88 1.88 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 0.0 109.251 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -109.06 -2.69 17.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -86.45 -10.54 53.99 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.441 1.088 . . . . 0.0 109.247 -179.912 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 69.96 52.16 20.41 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.563 1.164 . . . . 0.0 111.017 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -97.54 -37.63 9.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.405 0.709 . . . . 0.0 109.31 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 87.68 -22.07 19.18 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.423 1.077 . . . . 0.0 111.036 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -128.73 -174.23 3.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.477 0.751 . . . . 0.0 110.31 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . 0.495 ' O ' ' CB ' ' A' ' 16' ' ' ALA . 0.6 OUTLIER -153.34 179.57 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 109.299 179.979 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 33.0 p30 -123.25 -173.94 2.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 20.1 pt20 -61.9 -33.58 74.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.565 1.166 . . . . 0.0 110.303 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -65.73 -61.41 2.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 40.7 mt-10 -52.2 -38.4 57.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.125 . . . . 0.0 110.252 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 49.3 t80 -68.07 -44.93 75.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 111.032 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.94 -43.53 66.37 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.929 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.52 -31.57 62.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.594 1.184 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 23.6 t80 -58.58 -42.66 88.54 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.534 1.146 . . . . 0.0 110.978 -179.944 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 3.7 t80 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 110.98 179.994 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 13.5 mmtt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 80.9 mt -60.55 -29.66 45.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.456 1.097 . . . . 0.0 109.324 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -66.2 -57.35 10.68 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.483 1.115 . . . . 0.0 110.979 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 6.7 tt -60.72 -29.77 69.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 0.757 . . . . 0.0 109.297 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.76 -42.07 70.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.383 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 2.2 t -63.73 -39.09 84.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 0.0 109.268 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.27 -56.5 10.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.749 ' CZ ' ' CE2' ' A' ' 129' ' ' PHE . 0.2 OUTLIER -50.4 -48.47 56.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 110.978 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.472 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -65.78 -36.18 82.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.554 1.159 . . . . 0.0 109.316 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.9 tt -60.77 -35.23 75.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.942 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 84' ' ' MET . . . . . 0.518 ' CG ' ' CD2' ' A' ' 100' ' ' PHE . 0.0 OUTLIER -64.65 -54.18 35.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.992 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.9 t0 -57.83 93.05 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 8.5 p -84.44 -8.81 11.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -70.83 -30.58 67.05 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 0.0 109.388 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 77.63 87.73 0.39 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.484 1.115 . . . . 0.0 110.963 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -158.36 -48.99 0.06 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.533 0.784 . . . . 0.0 109.34 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 108.15 38.42 1.98 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.543 1.152 . . . . 0.0 111.002 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -149.48 170.35 18.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 0.771 . . . . 0.0 109.246 -179.921 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . 0.457 HD12 ' CD2' ' A' ' 81' ' ' TYR . 0.2 OUTLIER -151.96 158.06 42.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 109.326 -179.952 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 93' ' ' THR . . . . . 0.52 HG23 ' CE2' ' A' ' 123' ' ' TYR . 6.5 p -120.47 172.33 7.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.45 1.094 . . . . 0.0 110.395 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.24 -37.31 87.02 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.74 -34.25 69.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.153 . . . . 0.0 110.249 -179.933 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -72.53 -56.23 5.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 110.225 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . 0.457 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.5 OUTLIER -53.7 -46.99 62.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 98' ' ' THR . . . . . 0.457 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 2.6 t -69.63 -29.76 67.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.423 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.64 -48.99 75.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.157 . . . . 0.0 110.003 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . 0.518 ' CD2' ' CG ' ' A' ' 84' ' ' MET . 6.8 m-85 -75.4 -38.21 60.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.433 ' O ' ' N ' ' A' ' 104' ' ' HIS . 3.5 m-30 -66.29 -29.71 69.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 110.942 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 5.7 tttt -45.19 -39.7 6.5 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 4.2 mttm -49.34 -39.15 30.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.56 1.163 . . . . 0.0 109.345 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . 0.433 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.2 OUTLIER -65.82 -60.29 3.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.589 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 107' ' ' GLU . . . 133.47 -35.96 2.2 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.537 1.148 . . . . 0.0 110.943 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . 0.475 ' O ' ' CG1' ' A' ' 109' ' ' VAL . 3.2 tp -64.56 77.97 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.469 0.747 . . . . 0.0 109.28 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.451 ' N ' ' O ' ' A' ' 105' ' ' GLY . 0.3 OUTLIER -67.01 -30.3 70.37 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 110.28 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . 0.438 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.4 OUTLIER -43.61 -38.37 2.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.314 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . 0.475 ' CG1' ' O ' ' A' ' 106' ' ' ILE . 14.9 p -46.17 -39.25 3.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.409 1.068 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . 0.444 ' CB ' ' OG1' ' A' ' 98' ' ' THR . . . -59.05 -41.08 87.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.442 1.089 . . . . 0.0 109.242 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.438 ' N ' ' O ' ' A' ' 108' ' ' LYS . 2.7 tt0 -69.51 -31.88 70.4 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.522 1.139 . . . . 0.0 110.328 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.09 -36.14 66.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.298 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 3.0 t -75.07 -31.92 25.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.557 1.16 . . . . 0.0 109.323 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.2 -39.11 65.82 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.431 1.082 . . . . 0.0 111.037 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -75.31 -33.8 61.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -61.44 -53.37 57.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -69.05 76.85 0.33 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -93.6 46.97 1.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.573 1.171 . . . . 0.0 109.282 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 6.8 m120 -106.9 -57.94 2.0 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.272 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 125.89 54.54 0.16 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.461 1.101 . . . . 0.0 111.037 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 8.8 p-10 -143.87 -49.11 0.29 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.56 0.8 . . . . 0.0 109.233 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 93.84 15.84 47.53 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.567 1.167 . . . . 0.0 110.983 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.52 ' CE2' HG23 ' A' ' 93' ' ' THR . 10.4 m-85 -128.72 168.48 15.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 0.784 . . . . 0.0 111.017 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . 0.408 ' CG2' ' O ' ' A' ' 123' ' ' TYR . 37.5 pt -152.95 176.86 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 3.1 p -132.44 -174.07 3.35 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 0.0 110.377 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 4.0 mp -74.92 -57.03 4.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 109.339 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 2.9 tm-20 -59.44 -47.32 85.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.394 179.918 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . 0.404 ' O ' ' HG3' ' A' ' 131' ' ' GLU . 30.2 tt0 -56.56 -39.85 74.15 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 110.289 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . 0.749 ' CE2' ' CZ ' ' A' ' 81' ' ' TYR . 38.8 t80 -71.15 -31.07 67.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.499 1.124 . . . . 0.0 111.003 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 10.0 tt -68.96 -60.2 2.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . 0.441 ' OE1' ' N ' ' A' ' 132' ' ' PHE . 1.1 pp20? -51.79 -51.5 55.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.113 . . . . 0.0 110.245 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . 0.441 ' N ' ' OE1' ' A' ' 131' ' ' GLU . 0.2 OUTLIER -40.77 -36.75 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.996 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 16.2 t -53.45 -41.95 66.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.562 1.164 . . . . 0.0 110.059 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . 0.41 ' N ' ' O ' ' A' ' 131' ' ' GLU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.346 -0.242 . . . . 0.0 110.346 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -53.08 -54.05 41.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.38 179.951 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.4 mp -42.24 -60.0 1.61 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.097 . . . . 0.0 109.303 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.737 ' CZ ' ' CG ' ' A' ' 58' ' ' PHE . 2.7 t80 -47.01 -32.42 3.92 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.512 1.133 . . . . 0.0 110.941 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -75.05 -52.29 11.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -46.19 -54.22 9.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.445 1.091 . . . . 0.0 110.237 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 1.7 mp -53.11 -35.13 22.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.436 1.085 . . . . 0.0 109.302 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.9 t0 -72.31 60.33 0.44 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.274 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 79.1 t -45.49 -32.93 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.566 1.166 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.7 m120 -53.26 -58.15 8.08 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.12 46.05 2.29 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.545 1.153 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -109.74 -32.5 7.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 0.726 . . . . 0.0 109.349 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 92.05 35.96 6.52 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.545 1.153 . . . . 0.0 110.938 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -145.42 162.78 36.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 0.759 . . . . 0.0 109.32 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.692 ' CG2' ' CZ ' ' A' ' 6' ' ' PHE . 2.1 t -128.27 163.63 32.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' SER . . . . . 0.492 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 9.2 p -132.83 162.98 30.11 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.465 1.103 . . . . 0.0 109.993 179.903 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.545 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 44.3 p90 -49.64 -41.71 43.19 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.598 1.186 . . . . 0.0 111.004 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.545 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 0.6 OUTLIER -73.36 -33.36 65.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 110.319 179.957 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -73.93 -48.42 30.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.26 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.464 HG11 ' CD2' ' A' ' 38' ' ' LEU . 14.9 p -58.01 -50.8 76.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.428 ' N ' HG11 ' A' ' 22' ' ' VAL . 16.3 ptpt -59.32 -44.72 92.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.143 . . . . 0.0 109.296 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.417 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -59.73 -38.01 80.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.5 t80 -64.58 -59.32 4.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 111.009 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -56.11 -37.93 51.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 42.3 m -59.47 -31.32 69.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.522 1.139 . . . . 0.0 110.01 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -62.08 -30.01 70.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.157 . . . . 0.0 109.289 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.0 mttt -118.36 20.16 13.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 0.0 109.358 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -147.97 -171.89 3.93 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.527 1.142 . . . . 0.0 110.302 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.574 ' O ' ' N ' ' A' ' 33' ' ' LYS . . . -97.27 107.03 19.46 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.503 ' O ' ' HB3' ' A' ' 33' ' ' LYS . 1.0 OUTLIER -33.61 92.85 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.329 179.958 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.574 ' N ' ' O ' ' A' ' 31' ' ' ALA . 0.0 OUTLIER 178.91 -33.55 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.335 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.454 ' N ' ' HG3' ' A' ' 33' ' ' LYS . 36.3 t30 -48.16 -28.34 2.9 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.558 1.161 . . . . 0.0 109.307 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.506 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 6.4 pt-20 -37.98 -32.7 0.07 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.548 1.155 . . . . 0.0 110.258 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 34' ' ' ASN . 2.3 tt0 -67.83 -61.25 1.96 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 110.294 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 5.1 mp -63.39 -59.04 5.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.545 1.153 . . . . 0.0 109.298 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.464 ' CD2' HG11 ' A' ' 22' ' ' VAL . 1.7 tt -43.04 -59.3 2.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.435 1.085 . . . . 0.0 109.326 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . 0.506 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 2.7 tt0 -45.67 -56.94 4.64 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.474 1.109 . . . . 0.0 110.261 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.15 -48.88 4.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.081 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 5.6 mt -65.19 -57.0 12.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.488 1.118 . . . . 0.0 109.26 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . 0.401 ' HA ' ' CE1' ' A' ' 61' ' ' PHE . 52.4 t80 -39.56 -59.02 1.18 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 111.018 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 43.1 mtpt -55.97 -50.76 69.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.564 1.165 . . . . 0.0 109.286 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 19.7 m -46.18 -47.66 17.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 109.991 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.453 ' O ' ' N ' ' A' ' 47' ' ' ALA . 18.2 mm -75.31 -59.04 3.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . 0.407 ' C ' ' O ' ' A' ' 45' ' ' ILE . 20.5 t0 -40.03 97.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.35 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -89.83 -18.37 26.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.5 t0 -74.68 -40.8 61.17 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.433 1.083 . . . . 0.0 109.285 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 82.45 15.89 72.65 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.502 1.126 . . . . 0.0 110.983 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . 0.436 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 8.1 p-10 -80.72 -12.13 59.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.55 0.794 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 78.51 -3.08 64.51 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.522 1.139 . . . . 0.0 110.999 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -124.9 170.28 11.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 0.773 . . . . 0.0 110.234 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . 0.456 ' CD1' ' HB ' ' A' ' 17' ' ' VAL . 1.3 pp -152.31 -178.77 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 0.0 109.284 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -119.92 -175.26 2.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 31.6 mt-30 -56.66 -55.67 31.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -59.47 -59.63 5.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 109.33 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.415 ' CD ' ' CG2' ' A' ' 53' ' ' ILE . 1.7 tt0 -48.24 -35.81 12.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.135 . . . . 0.0 110.24 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.737 ' CG ' ' CZ ' ' A' ' 6' ' ' PHE . 28.1 t80 -73.14 -43.32 61.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 110.966 -179.945 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.74 -43.29 68.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.73 -50.04 47.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . 0.401 ' CE1' ' HA ' ' A' ' 42' ' ' PHE . 2.1 t80 -53.48 -31.38 45.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.581 1.176 . . . . 0.0 111.053 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 27.8 t80 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.443 1.089 . . . . 0.0 110.98 179.986 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 21.8 mt -67.65 -48.09 77.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.555 1.16 . . . . 0.0 109.272 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -57.57 -55.51 30.08 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.539 1.149 . . . . 0.0 111.012 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.1 tp -51.75 -52.21 50.4 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.504 0.767 . . . . 0.0 109.353 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -51.97 -53.49 40.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.113 . . . . 0.0 109.355 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 9.5 t -48.34 -47.46 14.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.337 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . 0.413 ' O ' ' N ' ' A' ' 83' ' ' LEU . 1.0 OUTLIER -58.66 -54.61 45.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.349 179.96 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.774 ' CE2' ' CD2' ' A' ' 129' ' ' PHE . 0.3 OUTLIER -45.61 -45.84 14.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 111.022 179.904 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.501 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -71.2 -29.74 65.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 -179.981 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . 0.413 ' N ' ' O ' ' A' ' 80' ' ' LEU . 2.7 tt -64.19 -35.91 82.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 109.301 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 84' ' ' MET . . . . . 0.463 ' HE3' ' CG ' ' A' ' 96' ' ' GLU . 0.0 OUTLIER -74.97 -39.37 61.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 111.052 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -69.18 93.16 0.59 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 39.7 t -105.13 49.14 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 109.32 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -135.43 -46.85 0.69 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.22 -179.924 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 105.5 78.26 1.18 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.487 1.117 . . . . 0.0 110.992 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -147.21 -47.06 0.17 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 0.751 . . . . 0.0 109.265 -179.933 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 92.22 34.66 7.01 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.506 1.129 . . . . 0.0 111.007 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -152.11 179.25 8.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 0.748 . . . . 0.0 109.332 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . 0.52 ' N ' ' CD1' ' A' ' 92' ' ' LEU . 0.0 OUTLIER -159.98 165.6 31.68 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.483 1.115 . . . . 0.0 109.339 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 11.2 p -119.91 160.43 22.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.094 . . . . 0.0 110.391 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 2.2 ttpp -54.33 -32.5 56.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -75.36 -33.24 61.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.112 . . . . 0.0 110.292 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . 0.463 ' CG ' ' HE3' ' A' ' 84' ' ' MET . 25.1 tt0 -68.77 -49.11 61.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 110.275 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . 0.423 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.5 OUTLIER -66.49 -44.24 90.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.577 1.173 . . . . 0.0 109.33 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 98' ' ' THR . . . . . 0.423 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 1.8 m -58.49 -39.22 79.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.386 1.054 . . . . 0.0 110.419 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 62.9 p -69.06 -40.3 78.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.018 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 21.7 t80 -62.46 -46.27 89.27 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 1.125 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.52 ' CG ' HG13 ' A' ' 109' ' ' VAL . 18.0 m-85 -75.05 -29.56 60.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.085 . . . . 0.0 110.997 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . 0.4 ' O ' ' C ' ' A' ' 103' ' ' LYS . 1.1 ttpt -39.98 -31.91 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.248 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . 0.424 ' N ' ' C ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -40.02 -43.32 1.54 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 109.333 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . 0.45 ' CB ' HD11 ' A' ' 106' ' ' ILE . 0.0 OUTLIER -93.66 -30.62 14.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 109.625 179.942 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 84.96 25.01 42.53 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.463 1.102 . . . . 0.0 111.028 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . 0.45 HD11 ' CB ' ' A' ' 104' ' ' HIS . 0.1 OUTLIER -77.03 67.42 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.504 0.767 . . . . 0.0 109.257 -179.934 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -40.69 -29.67 0.1 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.146 . . . . 0.0 110.304 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . 0.409 ' N ' ' C ' ' A' ' 106' ' ' ILE . 4.0 tppt? -47.32 -55.94 7.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.284 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . 0.52 HG13 ' CG ' ' A' ' 101' ' ' PHE . 0.8 OUTLIER -51.69 -38.87 22.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . . . . . . . . . . . -58.03 -41.22 82.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -69.39 -34.82 75.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.477 1.111 . . . . 0.0 110.254 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 14.3 mm100 -63.66 -50.02 70.94 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.504 1.127 . . . . 0.0 110.286 -179.91 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 7.1 p -66.01 -35.37 74.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.477 1.111 . . . . 0.0 109.233 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 7.1 ttp -62.68 -40.73 98.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.569 1.168 . . . . 0.0 111.039 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 6.2 mmtt -75.34 -30.51 60.3 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 0.0 109.294 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . 0.411 ' HB3' ' CZ ' ' A' ' 132' ' ' PHE . . . -63.05 -43.55 98.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.297 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 9.0 t0 -93.93 81.84 4.2 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.446 1.091 . . . . 0.0 109.317 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -99.72 26.79 5.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -91.34 -53.82 4.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.342 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 131.25 -29.31 3.5 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.526 1.141 . . . . 0.0 110.959 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -46.95 -65.49 0.56 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 0.775 . . . . 0.0 109.326 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 106.82 26.42 5.82 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.499 1.124 . . . . 0.0 111.004 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.423 ' O ' ' CD1' ' A' ' 123' ' ' TYR . 0.2 OUTLIER -148.76 159.89 43.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 0.743 . . . . 0.0 110.974 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . 0.439 ' CG2' ' N ' ' A' ' 125' ' ' THR . 91.1 mt -146.41 162.3 9.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 109.332 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 125' ' ' THR . . . . . 0.439 ' N ' ' CG2' ' A' ' 124' ' ' ILE . 30.7 p -122.17 175.19 6.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 110.413 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 7.1 mp -67.15 -36.57 82.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 9.2 mm-40 -68.34 -47.19 68.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 64.9 tt0 -68.6 -34.71 76.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.165 . . . . 0.0 110.257 -179.902 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . 0.774 ' CD2' ' CE2' ' A' ' 81' ' ' TYR . 39.5 t80 -70.41 -33.77 71.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 111.041 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 8.5 tt -74.55 -53.7 8.92 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.543 1.152 . . . . 0.0 109.275 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -61.56 -29.65 70.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 110.351 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . 0.411 ' CZ ' ' HB3' ' A' ' 116' ' ' ALA . 26.8 t80 -65.71 -29.69 70.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.147 . . . . 0.0 110.93 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -73.52 -29.78 62.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.967 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 1.4 mp . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.968 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 11.0 pt-20 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -68.59 -50.37 52.12 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.552 1.157 . . . . 0.0 109.26 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 8' ' ' GLU . 4.5 mm? -44.12 -57.87 3.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.798 ' CE2' ' CD2' ' A' ' 58' ' ' PHE . 0.1 OUTLIER -39.74 -36.31 0.41 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 111.009 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.8 tmtt? -76.35 -46.23 28.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 109.26 -179.945 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . 0.438 ' N ' ' O ' ' A' ' 5' ' ' LEU . 11.9 tt0 -58.24 -60.81 3.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.304 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -45.22 -30.87 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.249 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.456 ' OD2' ' N ' ' A' ' 16' ' ' ALA . 1.0 OUTLIER -76.26 75.81 3.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.372 179.973 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 68.2 t -63.93 -35.24 72.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 13.5 m120 -46.63 -43.92 17.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 90.84 43.34 4.81 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.464 1.102 . . . . 0.0 110.957 179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -115.04 -41.82 3.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 0.75 . . . . 0.0 109.332 179.95 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 91.96 36.31 6.42 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.507 1.129 . . . . 0.0 111.012 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.456 ' N ' ' OD2' ' A' ' 10' ' ' ASP . . . -136.82 157.15 47.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 0.765 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' VAL . . . . . 0.548 HG21 ' CE2' ' A' ' 6' ' ' PHE . 29.7 m -127.59 -170.61 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' SER . . . . . 0.436 ' O ' ' N ' ' A' ' 22' ' ' VAL . 18.7 p -157.29 168.3 27.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 109.991 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' TYR . . . . . 0.59 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 51.3 p90 -47.64 -45.93 28.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.951 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' GLU . . . . . 0.59 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 1.6 tt0 -72.28 -43.27 64.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.492 1.12 . . . . 0.0 110.305 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -63.43 -30.05 71.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 110.324 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.482 HG12 ' CD2' ' A' ' 38' ' ' LEU . 73.1 t -72.98 -60.47 2.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 109.269 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.447 ' N ' HD21 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -56.85 -29.69 63.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.287 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.411 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -70.41 -45.16 66.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.341 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 24.1 t80 -57.7 -55.73 31.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.953 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' VAL . . . . . 0.41 HG11 ' N ' ' A' ' 27' ' ' SER . 9.7 p -64.5 -31.49 53.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.347 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' SER . . . . . 0.44 ' C ' ' N ' ' A' ' 29' ' ' LYS . 0.2 OUTLIER -45.45 -42.08 10.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.954 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 27' ' ' SER . 5.4 tmtt? -40.33 -29.9 0.09 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.558 1.161 . . . . 0.0 109.294 -179.948 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 27' ' ' SER . 5.5 tttp -81.08 -80.34 0.15 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.8 mmt180 -141.96 -171.55 3.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.36 53.15 1.19 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . 0.532 ' CG2' ' O ' ' A' ' 32' ' ' ILE . 0.1 OUTLIER -87.84 61.39 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.441 1.088 . . . . 0.0 109.329 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.6 mmtt 60.11 35.65 21.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.303 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' ASN . . . . . 0.451 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 2.2 t-20 -75.13 -28.59 60.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 109.325 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -61.66 -56.1 23.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 110.272 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 28.4 tt0 -51.91 -61.9 1.97 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.18 -60.6 3.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.253 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.482 ' CD2' HG12 ' A' ' 22' ' ' VAL . 1.1 tt -46.65 -30.13 2.19 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.392 1.058 . . . . 0.0 109.306 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -67.27 -52.07 45.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 110.218 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.68 -54.97 30.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.584 1.177 . . . . 0.0 109.301 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . 0.461 ' CG2' ' HA ' ' A' ' 38' ' ' LEU . 8.3 tp -58.61 -58.5 6.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' PHE . . . . . 0.584 ' CE2' ' N ' ' A' ' 19' ' ' TYR . 31.3 t80 -41.39 -61.04 1.12 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.503 1.127 . . . . 0.0 111.02 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 4.1 tttt -47.43 -57.32 5.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.416 1.073 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -44.12 -39.04 4.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 110.004 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 36.5 mm -75.21 -56.04 9.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 0.0 109.352 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -104.73 98.47 8.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.588 1.18 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -127.6 10.51 6.65 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.446 1.091 . . . . 0.0 109.35 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -89.49 35.65 0.82 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.514 1.134 . . . . 0.0 109.274 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 48.44 35.51 15.57 Favored Glycine 0 CA--C 1.528 0.895 0 O-C-N 124.547 1.155 . . . . 0.0 111.063 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -86.77 -47.93 8.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.398 0.705 . . . . 0.0 109.297 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 86.71 -24.21 9.1 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.428 1.08 . . . . 0.0 110.991 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -126.82 178.0 6.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.573 0.808 . . . . 0.0 110.294 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -146.79 174.83 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.6 p30 -119.65 -174.75 2.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 11.2 mt-30 -58.26 -58.32 9.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 110.308 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -53.58 -59.75 4.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.289 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -49.23 -38.84 27.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 1.157 . . . . 0.0 110.309 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.798 ' CD2' ' CE2' ' A' ' 6' ' ' PHE . 4.6 t80 -70.34 -44.64 67.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 110.999 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.35 -45.37 65.68 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.447 1.092 . . . . 0.0 109.254 -179.9 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.3 mmtt -69.35 -52.08 30.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.302 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 61' ' ' PHE . . . . . 0.449 ' CD1' ' C ' ' A' ' 61' ' ' PHE . 0.1 OUTLIER -46.74 -41.28 14.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.115 . . . . 0.0 111.028 179.923 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 62' ' ' TYR . . . . . 0.412 ' N ' ' CD1' ' A' ' 61' ' ' PHE . 2.5 t80 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.527 1.142 . . . . 0.0 111.002 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 20.8 pttt . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 75' ' ' ILE . . . . . 0.489 ' O ' ' CG2' ' A' ' 79' ' ' VAL . 0.0 OUTLIER -57.0 -29.82 32.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.362 179.913 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -62.28 -58.57 11.99 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.3 tp -60.21 -52.64 64.45 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.535 0.785 . . . . 0.0 109.267 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -44.3 -57.0 3.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.357 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 79' ' ' VAL . . . . . 0.489 ' CG2' ' O ' ' A' ' 75' ' ' ILE . 79.0 t -50.5 -59.94 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.345 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -41.89 -60.07 1.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.272 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 81' ' ' TYR . . . . . 0.692 ' CE2' ' CD2' ' A' ' 129' ' ' PHE . 0.5 OUTLIER -46.88 -41.56 15.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 110.998 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.444 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.4 OUTLIER -64.92 -46.18 82.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 0.0 109.294 -179.981 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 30.9 mt -53.78 -55.91 22.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 109.296 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 14.1 mtm -44.74 -55.73 5.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.418 1.074 . . . . 0.0 110.983 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -76.88 95.69 4.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 14.1 p -97.15 -21.01 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.225 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -58.53 -49.45 77.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 104.79 67.88 0.72 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.467 1.104 . . . . 0.0 111.005 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -117.42 -44.59 2.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 0.764 . . . . 0.0 109.269 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 102.41 -36.67 4.12 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.553 1.158 . . . . 0.0 110.98 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 3.6 pttp -119.82 153.78 35.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 0.782 . . . . 0.0 109.307 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 4.0 pp -134.63 173.28 11.84 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.529 1.143 . . . . 0.0 109.308 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 93' ' ' THR . . . . . 0.59 ' CG2' ' CE2' ' A' ' 123' ' ' TYR . 5.5 p -119.65 166.37 13.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.148 . . . . 0.0 110.432 179.918 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.97 -34.95 66.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 -179.924 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -71.9 -38.75 69.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.275 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 19.7 tt0 -59.82 -55.8 29.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 0.0 110.344 179.92 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 97' ' ' VAL . . . . . 0.534 HG22 ' CE2' ' A' ' 101' ' ' PHE . 0.3 OUTLIER -63.82 -36.17 75.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.26 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.5 m -52.18 -56.77 12.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.387 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.1 -53.83 39.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 110.041 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -42.56 -46.94 5.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 111.023 179.903 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 101' ' ' PHE . . . . . 0.534 ' CE2' HG22 ' A' ' 97' ' ' VAL . 1.8 m-85 -75.08 -38.51 61.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 111.021 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -48.81 -47.35 42.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.329 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.28 -30.88 1.36 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 1.145 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -91.12 -50.56 5.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.572 1.17 . . . . 0.0 109.597 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 129.45 -13.11 5.94 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.48 1.112 . . . . 0.0 110.911 179.916 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 106' ' ' ILE . . . . . 0.534 ' CG2' ' O ' ' A' ' 106' ' ' ILE . 1.2 tt -80.46 67.52 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.571 0.806 . . . . 0.0 109.281 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 107' ' ' GLU . . . . . 0.508 ' O ' ' CB ' ' A' ' 110' ' ' ALA . 9.1 pt-20 -75.77 -28.01 58.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.322 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . 0.411 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.6 OUTLIER -41.51 -61.14 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 109.248 -179.925 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 109' ' ' VAL . . . . . 0.507 HG12 ' CE2' ' A' ' 101' ' ' PHE . 2.6 p -45.22 -36.86 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.289 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 110' ' ' ALA . . . . . 0.508 ' CB ' ' O ' ' A' ' 107' ' ' GLU . . . -57.39 -45.22 84.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.411 ' N ' ' O ' ' A' ' 108' ' ' LYS . 0.1 OUTLIER -73.02 -38.05 66.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.563 1.165 . . . . 0.0 110.375 179.94 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 17.2 tt0 -56.35 -49.82 73.3 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 110.339 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 113' ' ' VAL . . . . . 0.416 HG12 ' N ' ' A' ' 114' ' ' MET . 14.1 p -67.37 -45.19 86.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 114' ' ' MET . . . . . 0.416 ' N ' HG12 ' A' ' 113' ' ' VAL . 0.0 OUTLIER -45.13 -51.09 10.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 -179.948 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 4.1 tttm -75.34 -30.65 60.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.277 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -54.6 -56.11 22.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.358 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 117' ' ' ASP . . . . . 0.479 ' HA ' ' CZ ' ' A' ' 132' ' ' PHE . 13.1 t70 -63.92 -75.42 0.08 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.399 1.062 . . . . 0.0 109.26 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 118' ' ' ALA . . . . . 0.412 ' C ' ' O ' ' A' ' 117' ' ' ASP . . . 39.81 50.58 2.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.318 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -113.45 25.46 11.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 65.15 34.89 90.88 Favored Glycine 0 CA--C 1.531 1.077 0 O-C-N 124.492 1.12 . . . . 0.0 110.95 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 5.8 t0 -140.35 -58.93 0.53 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 0.811 . . . . 0.0 109.281 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 82.74 23.04 56.99 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.526 1.141 . . . . 0.0 110.942 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 123' ' ' TYR . . . . . 0.59 ' CE2' ' CG2' ' A' ' 93' ' ' THR . 6.8 m-85 -122.31 157.4 31.84 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.547 0.792 . . . . 0.0 111.019 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 12.5 pt -138.02 164.56 27.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.551 1.157 . . . . 0.0 109.343 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 125' ' ' THR . . . . . 0.443 ' O ' ' CB ' ' A' ' 129' ' ' PHE . 8.3 p -142.87 -159.98 1.04 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.47 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 28.2 mt -75.1 -57.64 3.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 2.5 mp0 -70.57 -48.55 54.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 0.0 110.272 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . 0.447 ' O ' ' CD1' ' A' ' 132' ' ' PHE . 9.2 tt0 -51.52 -42.18 61.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.576 1.172 . . . . 0.0 110.345 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 129' ' ' PHE . . . . . 0.692 ' CD2' ' CE2' ' A' ' 81' ' ' TYR . 19.2 t80 -72.46 -50.12 28.45 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.48 1.113 . . . . 0.0 111.022 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -49.27 -58.22 5.43 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 109.229 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 37.8 mt-10 -59.5 -43.86 93.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.532 1.145 . . . . 0.0 110.285 -179.92 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 132' ' ' PHE . . . . . 0.479 ' CZ ' ' HA ' ' A' ' 117' ' ' ASP . 0.8 OUTLIER -50.1 -48.65 53.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 111.002 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 44.7 m -44.22 -45.96 8.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.024 179.949 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.3 mtt . . . . . 0 N--CA 1.452 -0.344 0 CA-C-O 120.521 0.201 . . . . 0.0 111.043 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -67.85 -57.84 5.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.279 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.5 tm-20 -48.93 -34.19 12.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 110.298 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.43 -45.09 94.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.349 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 52.4 mt -70.03 -56.54 6.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.325 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.696 ' CD1' ' CG ' ' A' ' 58' ' ' PHE . 87.0 t80 -44.2 -41.8 6.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 111.061 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.5 tptt -72.79 -42.71 63.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 10.1 tt0 -50.55 -55.04 17.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 110.314 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.511 HD11 ' CE2' ' A' ' 25' ' ' PHE . 0.7 OUTLIER -57.82 -34.18 47.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.093 . . . . 0.0 109.23 -179.917 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 41.9 t0 -76.35 61.16 1.64 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.309 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 84.4 t -49.9 -30.56 6.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 8.4 m120 -56.13 -50.13 71.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 86.34 49.68 4.1 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.514 1.134 . . . . 0.0 110.963 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 3.1 p-10 -106.19 -20.88 13.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 0.768 . . . . 0.0 109.276 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 91.06 -0.95 76.72 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.594 1.184 . . . . 0.0 110.976 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -123.02 156.97 33.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 0.79 . . . . 0.0 109.34 179.912 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.564 ' HB ' ' CE1' ' A' ' 6' ' ' PHE . 1.2 p -119.86 -173.74 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.265 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' SER . . . . . 0.426 ' N ' HG11 ' A' ' 17' ' ' VAL . 28.1 p -141.58 -174.95 4.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.026 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.421 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 44.0 p90 -74.1 -37.18 64.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.591 1.182 . . . . 0.0 110.981 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.448 ' HG3' ' N ' ' A' ' 21' ' ' GLU . 11.8 pt-20 -73.64 -40.21 63.92 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.446 1.091 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.448 ' N ' ' HG3' ' A' ' 20' ' ' GLU . 15.4 mt-10 -63.5 -45.91 88.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.307 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.527 ' CG1' ' CD2' ' A' ' 38' ' ' LEU . 0.3 OUTLIER -62.31 -49.32 84.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 179.941 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.497 ' N ' ' CG1' ' A' ' 22' ' ' VAL . 0.0 OUTLIER -51.14 -43.92 61.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -61.49 -51.12 69.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.294 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.511 ' CE2' HD11 ' A' ' 9' ' ' ILE . 1.5 t80 -50.84 -52.71 38.74 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . 0.471 HG13 ' CD1' ' A' ' 38' ' ' LEU . 30.4 m -63.03 -40.27 88.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 6.2 t -55.35 -42.88 74.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.996 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -45.57 -29.89 1.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.73 -75.54 0.23 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 19.1 mmm180 -142.59 -170.89 3.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.286 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -143.07 54.97 1.37 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.311 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 8.1 tp -97.78 51.48 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.461 1.101 . . . . 0.0 109.279 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.47 45.21 0.14 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.507 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 7.5 p-10 -73.43 -29.36 62.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -59.29 -48.22 82.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.445 1.091 . . . . 0.0 110.281 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 47.2 tt0 -73.65 -60.76 2.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 110.291 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 2.4 mm? -45.02 -52.82 8.48 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.527 ' CD2' ' CG1' ' A' ' 22' ' ' VAL . 0.7 OUTLIER -56.3 -60.23 3.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 -179.961 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -38.87 -37.51 0.35 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 0.0 110.251 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.91 -55.2 11.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 0.0 109.263 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 17.8 mt -56.58 -60.85 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 109.357 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . . . . . . . . . 29.5 t80 -43.76 -56.66 3.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 111.009 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 6.8 mttp -47.21 -51.43 18.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.587 1.18 . . . . 0.0 109.341 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.44 -29.95 70.27 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.945 -179.913 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.9 mm -74.29 -60.1 2.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 109.259 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -57.42 93.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.256 -179.937 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -72.98 -41.56 64.24 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -79.82 -36.35 37.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.258 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 84.22 42.84 7.32 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.468 1.105 . . . . 0.0 110.974 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 6.4 p-10 -79.68 -6.26 56.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 0.756 . . . . 0.0 109.343 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 84.44 -12.69 54.76 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.417 1.073 . . . . 0.0 110.97 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.7 mt-10 -125.06 176.54 6.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 0.781 . . . . 0.0 110.301 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . 0.473 HG13 ' CG1' ' A' ' 17' ' ' VAL . 0.4 OUTLIER -148.74 -177.57 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.569 1.168 . . . . 0.0 109.314 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -125.12 -177.58 3.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.562 ' HA ' ' CE2' ' A' ' 6' ' ' PHE . 15.8 pt20 -58.66 -48.16 82.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 110.291 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -51.67 -60.15 3.49 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.441 1.088 . . . . 0.0 109.345 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 41.9 mt-10 -52.07 -41.65 62.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 110.27 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.696 ' CG ' ' CD1' ' A' ' 6' ' ' PHE . 84.4 t80 -66.92 -37.6 84.63 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.606 1.191 . . . . 0.0 110.961 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.81 -45.93 90.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.0 -29.98 61.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.575 1.172 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 5.8 t80 -62.56 -38.81 91.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 110.974 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 9.9 t80 -44.07 -39.13 4.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.568 1.168 . . . . 0.0 110.993 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 113.73 97.57 2.25 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.506 1.129 . . . . 0.0 111.047 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -146.11 27.17 1.18 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.437 0.728 . . . . 0.0 109.981 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 1.1 pp -108.63 -27.83 2.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . 0.461 ' O ' ' CG ' ' A' ' 66' ' ' GLN . 4.9 tt0 -167.36 51.82 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 110.226 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -46.75 93.09 0.01 OUTLIER Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.449 1.093 . . . . 0.0 110.983 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . 0.436 ' N ' ' O ' ' A' ' 66' ' ' GLN . 1.3 mt-30 -151.76 149.89 29.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 0.769 . . . . 0.0 110.31 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -179.65 -53.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 1.163 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 1.2 mp -82.15 -52.72 6.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 0.0 109.325 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 29.5 m -47.07 -43.14 19.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.579 1.174 . . . . 0.0 110.073 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -52.13 -38.27 56.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.18 -29.88 60.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.123 . . . . 0.0 109.357 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 66.3 mttt -67.92 -30.05 69.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.575 1.172 . . . . 0.0 109.313 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 25.8 mm -59.0 -51.04 77.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -48.53 -59.77 6.33 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.533 1.145 . . . . 0.0 111.016 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 10.3 tt -53.14 -53.27 52.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 0.747 . . . . 0.0 109.277 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 2.2 mtpm? -43.96 -59.67 2.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 79.1 t -46.06 -57.58 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.616 1.197 . . . . 0.0 109.359 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -45.93 -58.2 3.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.486 ' CD2' ' CD2' ' A' ' 129' ' ' PHE . 16.5 t80 -49.46 -33.47 14.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 111.036 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.44 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -75.09 -35.9 61.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 1.7 tp -62.79 -46.03 89.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 7.5 mtt -54.13 -49.25 69.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 110.974 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -74.5 95.84 2.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.529 1.143 . . . . 0.0 109.327 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -104.89 31.22 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.438 1.086 . . . . 0.0 109.331 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -105.25 -46.2 4.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.414 1.071 . . . . 0.0 109.332 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 105.2 67.04 0.69 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.43 1.081 . . . . 0.0 111.024 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -140.82 -49.09 0.43 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 0.766 . . . . 0.0 109.255 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 97.06 28.88 8.35 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.498 1.124 . . . . 0.0 110.98 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -149.59 150.85 32.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 0.736 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . 0.488 ' CD2' ' OE1' ' A' ' 96' ' ' GLU . 0.2 OUTLIER -133.03 164.56 26.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.266 179.904 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 14.4 p -119.96 166.99 12.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.47 1.106 . . . . 0.0 110.31 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . 0.439 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -65.52 -37.39 86.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.115 . . . . 0.0 109.312 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.43 -43.73 63.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.13 . . . . 0.0 110.247 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.488 ' OE1' ' CD2' ' A' ' 92' ' ' LEU . 23.9 tt0 -64.62 -53.9 40.3 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.457 1.098 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -58.63 -40.06 78.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' THR . . . . . 0.439 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 15.7 m -67.1 -30.75 70.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.409 1.068 . . . . 0.0 110.398 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -72.34 -37.11 68.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.957 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -75.25 -41.17 58.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.103 . . . . 0.0 110.959 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.453 ' CG ' HG13 ' A' ' 109' ' ' VAL . 1.9 m-85 -73.28 -30.03 63.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 111.039 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 1.5 tptp -45.1 -37.57 4.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 109.361 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -50.61 -39.16 49.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . 0.422 ' N ' ' O ' ' A' ' 101' ' ' PHE . 1.9 t-80 -78.91 -48.27 14.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 0.0 109.671 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 103.0 15.42 24.02 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.516 1.135 . . . . 0.0 110.966 179.926 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . . . . . . . . . 9.4 tp -85.84 58.16 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.53 0.783 . . . . 0.0 109.274 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -42.39 -32.69 0.55 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.579 1.174 . . . . 0.0 110.304 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.406 ' O ' ' N ' ' A' ' 111' ' ' GLU . 4.1 tptm -45.99 -52.93 10.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.577 1.173 . . . . 0.0 109.302 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . 0.453 HG13 ' CG ' ' A' ' 101' ' ' PHE . 2.4 p -48.42 -35.28 5.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.539 1.15 . . . . 0.0 109.288 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . . . . . . . . . . . -64.46 -39.44 93.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.328 179.912 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 108' ' ' LYS . 4.1 tt0 -71.47 -39.54 70.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.131 . . . . 0.0 110.275 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -67.41 -37.17 82.64 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 4.9 t -70.76 -39.48 75.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -64.62 -39.57 93.93 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.499 1.124 . . . . 0.0 110.991 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 15.5 mttt -75.17 -30.89 60.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . 0.569 ' HB1' ' CE2' ' A' ' 132' ' ' PHE . . . -62.66 -42.09 99.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.42 1.075 . . . . 0.0 109.308 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -41.08 -67.12 0.27 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.559 1.162 . . . . 0.0 109.309 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 72.43 -60.27 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.325 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 12.5 m120 -42.25 -50.81 4.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.253 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 95.28 57.9 1.18 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.408 1.068 . . . . 0.0 111.032 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . 0.436 ' OD2' ' N ' ' A' ' 123' ' ' TYR . 2.8 p-10 -121.9 -47.95 2.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 0.8 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 112.22 14.99 10.17 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.496 1.123 . . . . 0.0 110.984 179.93 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.436 ' N ' ' OD2' ' A' ' 121' ' ' ASP . 55.4 m-85 -138.54 166.2 24.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 0.739 . . . . 0.0 111.019 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 25.1 pt -151.0 171.39 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.327 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 9.8 p -133.56 176.78 8.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.433 1.083 . . . . 0.0 110.4 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 4.1 pp -73.18 -42.88 62.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 109.283 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -63.46 -33.12 74.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.309 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 47.1 tt0 -74.27 -36.62 63.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.289 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . 0.486 ' CD2' ' CD2' ' A' ' 81' ' ' TYR . 0.7 OUTLIER -67.58 -37.85 83.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.117 . . . . 0.0 110.997 179.962 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . 0.496 ' C ' ' CD1' ' A' ' 130' ' ' LEU . 0.8 OUTLIER -71.66 -56.89 4.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . 0.402 ' N ' HD12 ' A' ' 130' ' ' LEU . 15.0 mm-40 -51.54 -38.07 52.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.616 1.197 . . . . 0.0 110.306 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . 0.569 ' CE2' ' HB1' ' A' ' 116' ' ' ALA . 30.4 t80 -68.56 -31.14 70.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.428 1.08 . . . . 0.0 110.964 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 42.6 p -72.2 -29.91 64.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 110.054 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 6.9 tt . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.152 . . . . 0.0 109.339 179.957 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.1 ptt? . . . . . 0 N--CA 1.452 -0.352 0 CA-C-O 120.492 0.187 . . . . 0.0 111.05 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.9 -59.97 2.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.422 ' C ' ' N ' ' A' ' 5' ' ' LEU . 10.1 pt-20 -74.93 -35.81 62.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.313 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.409 ' N ' ' HG3' ' A' ' 3' ' ' GLU . . . -40.3 -30.39 0.1 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.548 1.155 . . . . 0.0 109.312 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.422 ' N ' ' C ' ' A' ' 3' ' ' GLU . 0.4 OUTLIER -44.66 -59.27 2.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.1 . . . . 0.0 109.262 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.56 ' CE2' HG22 ' A' ' 17' ' ' VAL . 0.9 OUTLIER -50.99 -32.73 22.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 111.044 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.44 -39.07 68.11 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.466 1.104 . . . . 0.0 109.329 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -61.7 -55.02 34.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 110.291 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.445 HD11 ' CD2' ' A' ' 25' ' ' PHE . 1.5 tp -48.39 -31.24 3.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 46.2 t0 -78.32 72.74 4.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.336 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 68.8 t -48.55 -37.07 7.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.441 1.088 . . . . 0.0 109.32 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 8.1 m120 -57.59 -57.05 14.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.344 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 97.24 45.34 2.59 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.532 1.145 . . . . 0.0 111.003 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 3.5 p-10 -107.96 -29.12 9.19 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.512 0.772 . . . . 0.0 109.356 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 98.34 39.46 3.71 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.489 1.118 . . . . 0.0 111.03 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -143.55 163.22 33.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.528 0.781 . . . . 0.0 109.3 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.56 HG22 ' CE2' ' A' ' 6' ' ' PHE . 37.4 t -123.42 164.91 20.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 109.325 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' SER . . . . . 0.475 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 9.7 p -141.61 176.55 8.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.983 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.529 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 24.9 p90 -61.22 -41.13 96.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.138 . . . . 0.0 110.97 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.529 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 3.1 tt0 -75.55 -33.46 60.67 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.49 1.119 . . . . 0.0 110.308 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -74.69 -45.41 44.58 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 0.0 110.317 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.47 HG12 ' CD2' ' A' ' 38' ' ' LEU . 9.9 p -62.2 -46.69 95.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.343 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.74 -36.85 84.75 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.436 1.085 . . . . 0.0 109.245 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -68.08 -33.06 73.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.245 -179.899 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.445 ' CD2' HD11 ' A' ' 9' ' ' ILE . 26.1 t80 -67.21 -60.28 2.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 111.057 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . 0.445 HG11 ' CD1' ' A' ' 38' ' ' LEU . 2.1 p -57.65 -40.38 75.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.089 . . . . 0.0 109.244 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 43.5 t -40.86 -37.36 0.77 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.458 1.098 . . . . 0.0 110.019 -179.895 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.1 tttp -40.76 -36.96 0.68 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.263 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.04 -81.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.4 mmt180 -134.95 -168.33 2.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.442 1.089 . . . . 0.0 110.288 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.84 57.49 1.22 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 1.161 . . . . 0.0 109.27 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 4.7 pt -92.55 55.9 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.559 1.162 . . . . 0.0 109.364 179.94 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 6.0 mptt 58.34 36.64 25.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.309 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.403 ' C ' ' N ' ' A' ' 36' ' ' GLN . 2.4 p-10 -59.67 -55.89 28.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.36 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.494 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 1.4 pm0 -39.47 -31.9 0.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 110.287 179.919 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.403 ' N ' ' C ' ' A' ' 34' ' ' ASN . 21.3 tt0 -64.29 -61.59 2.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 110.279 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.415 ' O ' ' N ' ' A' ' 40' ' ' LEU . 0.9 OUTLIER -67.85 -58.74 4.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.356 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.47 ' CD2' HG12 ' A' ' 22' ' ' VAL . 0.3 OUTLIER -40.29 -51.05 2.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.494 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 2.1 tt0 -60.64 -44.14 96.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 110.33 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.415 ' N ' ' O ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -47.8 -52.28 19.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.451 ' CD1' ' HB3' ' A' ' 64' ' ' SER . 0.2 OUTLIER -72.71 -34.42 47.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . . . . . . . . . 21.1 t80 -53.61 -49.78 67.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.423 1.077 . . . . 0.0 110.962 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.49 -44.4 57.94 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 1.147 . . . . 0.0 109.376 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 1.4 t -46.57 -56.02 6.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 0.0 110.006 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -64.13 -41.38 92.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -53.34 103.2 0.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.336 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -87.93 -30.28 20.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 109.225 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . 0.427 ' OD1' ' N ' ' A' ' 49' ' ' GLY . 1.0 OUTLIER -87.22 -45.72 10.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.343 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . 0.427 ' N ' ' OD1' ' A' ' 48' ' ' ASP . . . 99.19 26.76 8.6 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.525 1.14 . . . . 0.0 111.007 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 8.6 p30 -75.37 -3.09 31.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.5 0.765 . . . . 0.0 109.317 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 52.52 21.67 9.53 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.497 1.123 . . . . 0.0 111.065 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 18.6 mt-10 -140.49 169.85 16.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 0.769 . . . . 0.0 110.296 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -148.28 -175.09 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.31 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . 0.423 ' OD1' ' N ' ' A' ' 55' ' ' GLN . 0.1 OUTLIER -131.96 -174.75 3.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.423 ' N ' ' OD1' ' A' ' 54' ' ' ASP . 53.0 mt-30 -54.51 -54.3 42.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.331 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 26.0 m120 -62.87 -58.75 6.3 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.33 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -49.49 -32.53 12.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 110.283 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 10.2 t80 -74.96 -40.38 60.79 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.43 1.081 . . . . 0.0 110.976 -179.939 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.2 -43.19 92.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.248 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 2.6 mtpt -70.94 -59.88 2.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 8.5 t80 -41.33 -40.09 1.59 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.979 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 13.1 t80 -49.96 -57.05 8.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.945 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . 0.425 ' O ' ' N ' ' A' ' 65' ' ' ILE . . . -46.38 -37.89 8.68 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.52 1.137 . . . . 0.0 110.942 -179.941 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' SER . . . . . 0.451 ' HB3' ' CD1' ' A' ' 41' ' ' ILE . 19.5 m -68.81 64.68 0.12 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.438 0.728 . . . . 0.0 109.972 -179.936 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.425 ' N ' ' O ' ' A' ' 63' ' ' GLY . 1.1 pt -91.23 39.06 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -94.39 -179.29 4.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.417 1.073 . . . . 0.0 110.272 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -153.75 146.44 14.72 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.517 1.136 . . . . 0.0 110.978 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 3.5 pt20 -154.16 -168.82 3.06 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 0.761 . . . . 0.0 110.285 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 42.5 t0 -115.18 154.23 29.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.406 1.067 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -114.83 76.42 0.99 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.444 ' O ' ' N ' ' A' ' 74' ' ' LYS . 59.0 p -73.52 -31.72 63.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 110.037 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -46.56 -29.81 1.97 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -73.51 -42.11 62.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.288 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 71' ' ' SER . 9.5 mtpt -65.54 -57.04 9.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.093 . . . . 0.0 109.266 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -63.31 -29.73 47.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.907 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -69.54 -58.15 6.72 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.515 1.134 . . . . 0.0 110.961 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.6 tp -58.18 -29.86 65.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 0.776 . . . . 0.0 109.343 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 1.5 tttt -71.97 -46.55 56.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 7.7 t -55.76 -50.48 67.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.567 1.167 . . . . 0.0 109.275 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -57.64 -53.44 58.15 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -49.99 -35.2 23.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 110.95 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.439 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 4.4 tmtt? -72.57 -38.42 67.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.0 tt -65.46 -38.38 89.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' MET . . . . . 0.4 ' HB3' ' CZ ' ' A' ' 100' ' ' PHE . 1.2 mmt -59.66 -52.95 63.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 0.0 110.978 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.1 t0 -65.53 94.7 0.19 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 1.17 . . . . 0.0 109.349 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 10.4 p -91.8 -5.61 10.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.442 1.089 . . . . 0.0 109.281 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -71.76 -28.69 63.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 77.64 75.96 0.91 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.495 1.122 . . . . 0.0 110.971 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . 0.415 ' OD1' ' N ' ' A' ' 90' ' ' GLY . 0.7 OUTLIER -144.62 -47.86 0.25 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.585 0.815 . . . . 0.0 109.34 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . 0.415 ' N ' ' OD1' ' A' ' 89' ' ' ASP . . . 99.06 33.89 5.33 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.534 1.146 . . . . 0.0 111.018 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.36 154.48 35.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 0.79 . . . . 0.0 109.303 -179.92 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 3.9 mp -133.84 159.82 39.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.108 . . . . 0.0 109.356 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 3.4 p -120.15 -177.3 3.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 110.433 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.8 -29.79 63.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -75.02 -41.95 58.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.34 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.569 ' O ' ' CD2' ' A' ' 100' ' ' PHE . 15.1 mt-10 -72.56 -34.24 67.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.506 1.129 . . . . 0.0 110.3 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 2.3 t -73.3 -46.59 49.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 22.5 m -69.55 -30.85 68.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.422 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 29.7 t -72.33 -43.02 64.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 110.038 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.569 ' CD2' ' O ' ' A' ' 96' ' ' GLU . 4.7 m-85 -66.82 -40.57 88.08 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 111.027 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.423 ' O ' ' N ' ' A' ' 104' ' ' HIS . 2.6 m-85 -74.31 -30.05 61.89 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.489 1.118 . . . . 0.0 111.01 179.928 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -43.88 -38.72 3.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 109.288 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.0 -40.48 14.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.095 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . 0.423 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -77.03 -52.25 9.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.585 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 125.36 -10.23 7.73 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.509 1.131 . . . . 0.0 110.988 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . 0.455 HG13 ' CE ' ' A' ' 108' ' ' LYS . 20.8 tt -68.8 78.11 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.543 0.79 . . . . 0.0 109.355 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -70.22 -31.01 68.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.305 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.455 ' CE ' HG13 ' A' ' 106' ' ' ILE . 0.1 OUTLIER -48.99 -30.95 6.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.411 1.069 . . . . 0.0 109.265 -179.963 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . . . . . . . . . 2.7 p -51.13 -30.11 9.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.263 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . . . . . . . . . . . -66.81 -39.24 87.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.548 1.155 . . . . 0.0 109.289 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 6.8 tp10 -69.1 -40.22 78.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 110.329 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 3.3 tp-100 -65.05 -41.68 94.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.408 1.068 . . . . 0.0 110.312 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 5.7 t -68.28 -35.87 72.79 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 O-C-N 124.532 1.145 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -65.65 -39.62 91.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.982 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 19.8 mmtt -75.15 -30.18 60.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . 0.528 ' HB2' ' CE1' ' A' ' 132' ' ' PHE . . . -68.41 -43.44 77.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -68.0 79.74 0.22 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.154 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -80.17 -44.06 20.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 0.0 109.311 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . 0.435 ' ND2' ' N ' ' A' ' 120' ' ' GLY . 1.2 p-10 -50.31 -42.45 52.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . 0.435 ' N ' ' ND2' ' A' ' 119' ' ' ASN . . . 86.37 114.68 0.9 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.542 1.151 . . . . 0.0 111.023 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 27.2 p-10 -178.36 -42.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 0.763 . . . . 0.0 109.243 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . 0.429 ' C ' ' CD2' ' A' ' 123' ' ' TYR . . . 95.08 35.59 5.74 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.512 1.132 . . . . 0.0 110.939 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.429 ' CD2' ' C ' ' A' ' 122' ' ' GLY . 93.4 m-85 -158.14 158.08 33.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.55 0.794 . . . . 0.0 110.991 179.924 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 10.6 pt -151.12 177.99 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 31.3 p -136.92 -177.32 4.7 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 0.0 110.357 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -75.04 -38.62 61.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -68.71 -43.24 76.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 110.289 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . 0.44 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 38.1 tt0 -66.42 -34.3 77.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.31 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 49.6 t80 -73.55 -34.93 65.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 111.01 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 8.9 tt -70.9 -55.28 8.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.15 . . . . 0.0 109.319 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.18 -36.86 78.54 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 0.0 110.287 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . 0.528 ' CE1' ' HB2' ' A' ' 116' ' ' ALA . 41.4 t80 -63.18 -31.98 73.25 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.478 1.111 . . . . 0.0 110.971 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 47.8 t -71.34 -35.86 71.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 1.152 . . . . 0.0 110.008 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 CA-C-O 120.542 0.21 . . . . 0.0 110.971 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.443 ' O ' ' N ' ' A' ' 5' ' ' LEU . . . -50.36 -50.43 51.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 109.274 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 -41.32 -29.92 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.31 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -59.46 -48.88 79.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.443 ' N ' ' O ' ' A' ' 2' ' ' ALA . 5.8 mt -40.72 -60.23 1.2 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.53 1.144 . . . . 0.0 109.33 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.748 ' CD1' ' CE1' ' A' ' 58' ' ' PHE . 1.9 t80 -47.99 -35.53 11.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.143 . . . . 0.0 110.98 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 4' ' ' ALA . 5.1 tmtt? -73.69 -31.27 63.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.433 1.083 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . 0.425 ' N ' ' O ' ' A' ' 5' ' ' LEU . 9.7 tt0 -69.78 -60.21 2.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 110.237 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.453 HD12 ' CD2' ' A' ' 25' ' ' PHE . 0.5 OUTLIER -42.63 -31.81 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 109.27 -179.932 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.401 ' N ' HG22 ' A' ' 9' ' ' ILE . 5.4 t0 -76.19 71.19 2.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.26 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 76.9 t -72.46 -30.82 35.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 109.275 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -61.88 -26.34 68.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.402 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 79.16 96.15 0.28 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.438 1.086 . . . . 0.0 111.028 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 27.1 t0 -153.12 -47.96 0.1 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.489 0.758 . . . . 0.0 109.306 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 97.69 -2.81 60.61 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.457 1.098 . . . . 0.0 110.988 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -122.0 161.12 23.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.451 0.736 . . . . 0.0 109.335 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.527 ' CG1' ' N ' ' A' ' 18' ' ' SER . 1.0 OUTLIER -121.05 169.6 12.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.127 . . . . 0.0 109.328 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' SER . . . . . 0.527 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 20.7 p -136.08 176.67 8.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.484 1.115 . . . . 0.0 109.992 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.474 ' C ' ' CD1' ' A' ' 19' ' ' TYR . 0.3 OUTLIER -56.9 -43.05 80.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 111.009 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 7.8 mt-10 -76.11 -33.38 59.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -72.86 -44.07 61.81 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.47 ' CG1' HD13 ' A' ' 38' ' ' LEU . 10.0 p -64.83 -46.12 92.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.578 1.174 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.436 ' N ' HG11 ' A' ' 22' ' ' VAL . 0.0 OUTLIER -67.46 -32.76 73.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.57 1.169 . . . . 0.0 109.355 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -70.44 -39.54 74.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.335 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.453 ' CD2' HD12 ' A' ' 9' ' ' ILE . 35.9 t80 -63.13 -59.13 5.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 110.965 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 7.6 p -55.17 -42.73 67.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 16.0 t -45.03 -35.84 3.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.05 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.5 tttt -43.87 -29.48 0.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -74.5 -75.32 0.16 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 109.297 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.432 ' HB3' ' NH1' ' A' ' 30' ' ' ARG . 5.1 mmm180 -128.38 -170.59 2.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.242 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -148.29 51.8 1.01 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 4.8 mm -109.02 -70.58 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 7.6 mttt -133.0 34.24 3.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 5.9 p-10 -65.44 -49.25 69.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 1.086 . . . . 0.0 109.273 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -62.49 -39.74 94.44 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.481 1.113 . . . . 0.0 110.332 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 7.1 tp60 -70.8 -59.89 2.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.223 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 3.9 tt -50.76 -57.17 9.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.575 1.172 . . . . 0.0 109.292 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.47 HD13 ' CG1' ' A' ' 22' ' ' VAL . 0.9 OUTLIER -51.52 -61.23 2.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 109.336 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 58.9 tt0 -40.76 -43.83 2.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.421 1.075 . . . . 0.0 110.368 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.05 -59.96 4.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.355 179.922 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 5.6 mm -48.07 -60.43 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.225 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . 0.447 ' O ' ' N ' ' A' ' 45' ' ' ILE . 18.0 t80 -47.37 -59.41 3.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 111.019 -179.92 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -44.42 -43.13 7.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.534 1.146 . . . . 0.0 109.356 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 4.6 m -63.47 -38.81 92.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 109.981 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.471 HD11 ' CD2' ' A' ' 61' ' ' PHE . 18.5 mt -74.91 -60.2 2.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.432 1.083 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -42.54 105.72 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -98.39 -33.84 10.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -82.3 -47.75 12.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.42 1.075 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 103.27 28.69 6.0 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.512 1.132 . . . . 0.0 110.977 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -75.79 -21.49 57.32 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.469 0.746 . . . . 0.0 109.317 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 69.94 29.34 70.88 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.498 1.124 . . . . 0.0 110.999 179.9 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 11.1 mt-10 -136.7 174.49 10.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 0.767 . . . . 0.0 110.272 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . 0.573 ' CD1' ' CD2' ' A' ' 61' ' ' PHE . 17.3 mt -148.29 162.42 6.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 0.0 109.253 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . 0.476 ' N ' ' CG2' ' A' ' 53' ' ' ILE . 2.5 p30 -132.85 -174.47 3.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.253 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 77.9 mt-30 -57.66 -52.84 63.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 0.0 110.232 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 -63.38 -60.48 3.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -46.91 -40.48 14.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 110.349 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.748 ' CE1' ' CD1' ' A' ' 6' ' ' PHE . 22.0 t80 -66.69 -42.19 86.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 110.995 179.928 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -56.27 -44.28 79.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.17 -31.42 60.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.543 1.152 . . . . 0.0 109.279 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . 0.573 ' CD2' ' CD1' ' A' ' 53' ' ' ILE . 10.7 t80 -61.87 -47.5 84.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 110.994 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 12.4 t80 -74.68 -33.15 62.41 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.454 1.097 . . . . 0.0 111.034 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -52.73 -94.42 0.01 OUTLIER Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.494 1.122 . . . . 0.0 110.887 -179.91 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 24.6 t -174.21 55.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 0.779 . . . . 0.0 110.023 -179.898 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.454 ' O ' ' CG2' ' A' ' 65' ' ' ILE . 0.2 OUTLIER -108.85 43.08 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.589 1.181 . . . . 0.0 109.303 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.9 pp0? -120.15 134.07 55.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 110.319 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -162.57 152.53 22.81 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.566 1.166 . . . . 0.0 111.02 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -155.27 137.73 14.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.561 0.801 . . . . 0.0 110.316 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -144.08 170.51 15.8 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.501 1.125 . . . . 0.0 109.293 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 1.9 mm? -125.6 49.4 1.93 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 109.262 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -70.35 -41.03 73.71 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.557 1.161 . . . . 0.0 110.01 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . 0.422 ' O ' ' N ' ' A' ' 76' ' ' GLY . 0.6 OUTLIER -47.35 -30.17 3.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 0.0 109.366 179.962 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 13.7 t70 -62.6 -52.29 63.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.091 . . . . 0.0 109.277 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 1.4 mttp -74.67 -40.95 61.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 41.0 mt -63.46 -29.88 48.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . 0.422 ' N ' ' O ' ' A' ' 72' ' ' ASP . . . -63.83 -55.19 26.07 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.529 1.143 . . . . 0.0 111.024 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.45 HD13 ' CD1' ' A' ' 81' ' ' TYR . 3.5 tm? -64.98 -30.11 71.07 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.473 0.749 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 5.1 tptm -65.11 -43.93 90.4 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 109.347 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 42.4 t -64.28 -53.17 46.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -49.15 -51.94 29.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.45 1.094 . . . . 0.0 109.337 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.45 ' CD1' HD13 ' A' ' 77' ' ' LEU . 1.7 m-30 -59.92 -35.88 75.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.142 . . . . 0.0 111.032 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.446 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 2.0 tmtt? -66.73 -32.99 74.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 8.9 tp -72.08 -41.68 67.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.574 1.171 . . . . 0.0 109.302 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 29.4 mtt -52.33 -46.06 65.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.443 1.089 . . . . 0.0 110.991 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -71.66 94.14 1.32 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 11.2 p -89.88 -3.85 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.427 1.079 . . . . 0.0 109.255 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -79.97 -23.53 41.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 70.61 61.92 3.89 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.504 1.128 . . . . 0.0 110.991 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -119.83 -41.96 2.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 0.762 . . . . 0.0 109.311 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 101.31 0.1 53.92 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.515 1.135 . . . . 0.0 110.972 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -122.17 163.01 20.29 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.467 0.745 . . . . 0.0 109.25 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 15.4 mt -136.5 161.41 35.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.31 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 72.1 p -126.34 165.37 19.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.571 1.169 . . . . 0.0 110.461 179.94 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.6 pttt -64.3 -29.96 71.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . 0.417 ' O ' ' CB ' ' A' ' 99' ' ' SER . 2.4 tt0 -74.75 -41.07 60.78 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.522 1.139 . . . . 0.0 110.223 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 54.8 tt0 -69.33 -36.83 77.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.243 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 2.4 t -71.85 -58.83 4.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.369 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.1 t -56.76 -29.59 62.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.573 1.171 . . . . 0.0 110.385 179.936 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 99' ' ' SER . . . . . 0.417 ' CB ' ' O ' ' A' ' 95' ' ' GLU . 3.5 m -68.46 -59.23 3.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 0.0 109.946 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -58.82 -36.3 74.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.133 . . . . 0.0 111.022 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.561 ' CE2' HG12 ' A' ' 109' ' ' VAL . 2.8 m-85 -74.98 -29.46 60.91 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.42 1.075 . . . . 0.0 111.014 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 101' ' ' PHE . 4.7 tttt -40.1 -30.21 0.09 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.267 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . 0.43 ' N ' ' C ' ' A' ' 101' ' ' PHE . 0.6 OUTLIER -45.72 -39.6 8.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.546 1.154 . . . . 0.0 109.354 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 1.5 m80 -97.21 -44.21 7.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.107 . . . . 0.0 109.632 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 95.23 21.32 25.29 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.516 1.135 . . . . 0.0 111.042 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -74.49 79.23 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.498 0.763 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.453 ' O ' ' CB ' ' A' ' 110' ' ' ALA . 6.8 pt-20 -49.38 -29.91 6.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 110.223 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 2.1 mttt -43.93 -59.98 2.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 109.285 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . 0.561 HG12 ' CE2' ' A' ' 101' ' ' PHE . 1.5 t -49.04 -34.46 6.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.327 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . 0.453 ' CB ' ' O ' ' A' ' 107' ' ' GLU . . . -61.24 -39.9 92.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -73.8 -32.62 63.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 110.339 179.92 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -68.37 -42.38 79.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 110.246 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 14.9 p -72.19 -36.48 56.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.36 -43.65 98.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.088 . . . . 0.0 110.952 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.2 -31.93 61.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.433 1.083 . . . . 0.0 109.265 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . 0.437 ' HA ' ' CE1' ' A' ' 132' ' ' PHE . . . -55.55 -47.88 75.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 2.4 t70 -45.46 -66.0 0.46 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 71.07 -60.76 0.5 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.566 1.166 . . . . 0.0 109.296 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 15.6 m120 -42.23 -50.15 4.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 109.272 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 100.22 41.52 2.78 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.42 1.075 . . . . 0.0 111.002 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -101.28 -58.0 1.97 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 0.741 . . . . 0.0 109.302 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 134.75 -23.1 3.59 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.453 1.095 . . . . 0.0 111.038 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 48.0 p90 -126.99 150.41 49.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 0.742 . . . . 0.0 111.022 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 21.8 pt -135.4 -171.39 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 109.228 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 11.3 p -129.74 -175.74 3.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 110.384 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 15.8 mt -75.14 -44.98 43.89 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.428 1.08 . . . . 0.0 109.247 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -63.21 -47.78 81.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.376 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 73.6 tt0 -57.98 -42.58 85.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.325 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 77.6 t80 -69.45 -30.25 68.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 111.017 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 5.7 tp -70.03 -56.27 7.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.343 179.933 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -59.93 -34.45 73.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 110.303 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . 0.437 ' CE1' ' HA ' ' A' ' 116' ' ' ALA . 5.0 t80 -57.41 -30.32 64.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 0.0 111.024 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 9.1 p -53.03 -30.59 36.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.119 . . . . 0.0 110.033 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 109.32 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.438 ' CB ' ' HB2' ' A' ' 4' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 CA-C-O 120.49 0.186 . . . . 0.0 110.988 . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 1' ' ' MET . . . -40.58 -59.9 1.25 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.484 1.115 . . . . 0.0 109.314 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -67.52 -51.31 52.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.434 1.084 . . . . 0.0 110.363 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.438 ' HB2' ' CB ' ' A' ' 1' ' ' MET . . . -42.94 -33.42 0.79 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.335 179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.6 mt -65.98 -59.02 4.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.288 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.607 ' CE2' ' CG2' ' A' ' 17' ' ' VAL . 0.2 OUTLIER -55.7 -32.02 62.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.913 -179.924 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -74.82 -39.11 61.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.568 1.168 . . . . 0.0 109.379 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.6 tt0 -58.88 -49.28 78.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.31 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.45 ' O ' ' N ' ' A' ' 11' ' ' VAL . 0.4 OUTLIER -46.7 -41.71 5.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 109.296 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 13' ' ' GLY . 8.7 m-20 -65.52 76.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 9' ' ' ILE . 68.9 t -47.41 -36.54 4.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.555 1.159 . . . . 0.0 109.322 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . 0.44 ' OD1' ' N ' ' A' ' 12' ' ' ASN . 5.6 p-10 -77.89 -33.16 52.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . 0.444 ' N ' ' O ' ' A' ' 10' ' ' ASP . . . 76.62 65.43 1.99 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.522 1.139 . . . . 0.0 110.968 179.923 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 25.8 p-10 -107.75 -31.91 7.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 0.745 . . . . 0.0 109.323 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 105.31 28.93 5.31 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.484 1.115 . . . . 0.0 111.052 -179.942 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.489 ' CB ' ' O ' ' A' ' 53' ' ' ILE . . . -149.21 164.59 34.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.537 0.787 . . . . 0.0 109.339 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.607 ' CG2' ' CE2' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -121.62 -172.44 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 109.297 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 24.4 p -157.29 169.44 24.75 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.521 1.138 . . . . 0.0 109.973 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.522 ' N ' ' CZ ' ' A' ' 42' ' ' PHE . 6.3 t80 -52.5 -46.1 66.49 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 0.0 110.939 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.409 ' CG ' ' N ' ' A' ' 21' ' ' GLU . 4.0 pt-20 -70.53 -41.16 72.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 110.303 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.411 ' HB3' ' CG1' ' A' ' 17' ' ' VAL . 6.8 mt-10 -66.08 -34.38 77.93 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 110.275 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.429 ' CG1' HD12 ' A' ' 38' ' ' LEU . 17.1 t -67.88 -58.95 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.343 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.511 ' CB ' ' CD2' ' A' ' 38' ' ' LEU . 11.8 pttp -53.63 -34.2 57.71 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.14 -44.27 84.66 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.425 1.078 . . . . 0.0 109.291 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 37.6 t80 -62.47 -56.92 13.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . 0.452 ' CG2' ' HA ' ' A' ' 23' ' ' LYS . 27.9 m -56.51 -43.89 79.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.254 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.436 ' C ' ' N ' ' A' ' 29' ' ' LYS . 46.7 t -40.84 -40.65 1.4 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.015 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 27' ' ' SER . 0.1 OUTLIER -40.21 -30.41 0.1 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.138 . . . . 0.0 109.32 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.436 ' N ' ' C ' ' A' ' 27' ' ' SER . 1.8 tttp -86.56 -77.4 0.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 6.4 mmm180 -146.34 -168.85 3.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 110.29 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -147.7 53.5 1.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.105 . . . . 0.0 109.342 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 5.0 tp -88.55 60.91 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 109.353 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER 57.09 47.39 17.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.582 1.176 . . . . 0.0 109.264 179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.422 ' C ' ' N ' ' A' ' 36' ' ' GLN . 4.1 t30 -74.8 -43.91 52.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.142 . . . . 0.0 109.276 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.4 pt-20 -39.74 -29.83 0.07 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.118 . . . . 0.0 110.275 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.422 ' N ' ' C ' ' A' ' 34' ' ' ASN . 36.0 tp60 -65.35 -60.17 3.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -67.44 -56.48 9.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.511 ' CD2' ' CB ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -41.29 -53.86 3.13 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.585 1.178 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 25.8 tm0? -61.55 -40.98 96.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.321 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.9 tp -53.99 -52.1 61.82 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.504 1.128 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.54 HG21 ' CE2' ' A' ' 61' ' ' PHE . 0.0 OUTLIER -68.74 -34.25 63.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.243 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . 0.522 ' CZ ' ' N ' ' A' ' 19' ' ' TYR . 17.3 t80 -54.31 -56.61 16.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 111.008 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.86 -39.41 87.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.112 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 3.4 t -51.27 -52.26 46.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 110.034 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.425 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.9 mm -75.31 -60.08 2.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 24.2 t0 -49.57 95.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.294 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -81.72 -53.01 6.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . 0.423 ' N ' ' OD1' ' A' ' 48' ' ' ASP . 0.4 OUTLIER -59.86 -39.57 85.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 84.29 36.29 12.95 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.506 1.129 . . . . 0.0 111.013 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . 0.453 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 4.2 p-10 -72.01 -9.57 58.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.402 0.707 . . . . 0.0 109.253 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 75.01 3.41 68.55 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.517 1.136 . . . . 0.0 111.038 -179.939 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . 0.436 ' O ' ' ND2' ' A' ' 50' ' ' ASN . 10.7 mt-10 -133.46 163.56 29.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.409 0.711 . . . . 0.0 110.328 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . 0.489 ' O ' ' CB ' ' A' ' 16' ' ' ALA . 0.9 OUTLIER -135.28 177.66 6.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.334 179.942 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -123.35 -172.93 2.61 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.581 ' CG ' ' CE1' ' A' ' 6' ' ' PHE . 83.6 mt-30 -61.56 -45.59 93.5 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.468 1.105 . . . . 0.0 110.384 179.939 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -60.57 -60.1 4.34 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.462 1.101 . . . . 0.0 109.299 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -48.39 -38.87 20.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.604 1.19 . . . . 0.0 110.352 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 11.3 t80 -65.75 -42.28 91.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 1.164 . . . . 0.0 111.03 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.82 -42.79 94.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.152 . . . . 0.0 109.287 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -72.19 -30.2 64.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . 0.54 ' CE2' HG21 ' A' ' 41' ' ' ILE . 28.0 t80 -65.0 -48.45 73.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 111.031 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 39.0 t80 -49.09 -32.46 9.81 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.571 1.169 . . . . 0.0 111.004 179.937 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -83.96 47.18 3.79 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.549 1.156 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 37.5 m -77.4 69.37 3.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 0.754 . . . . 0.0 110.039 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 1.3 pt -101.32 41.28 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.454 1.096 . . . . 0.0 109.273 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -129.01 -47.14 1.23 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.226 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -49.17 142.91 9.42 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.484 1.115 . . . . 0.0 110.956 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -175.41 176.42 1.99 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.466 0.745 . . . . 0.0 110.29 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 9.8 m-20 -41.01 143.26 0.4 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.303 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -149.0 146.09 27.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 109.342 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.451 ' O ' ' N ' ' A' ' 74' ' ' LYS . 0.4 OUTLIER -49.96 -30.1 9.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 110.063 179.978 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -42.49 -29.89 0.31 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.085 . . . . 0.0 109.288 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.76 -50.76 65.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 71' ' ' SER . 0.1 OUTLIER -67.16 -30.02 69.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.287 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.484 ' O ' ' CG2' ' A' ' 79' ' ' VAL . 0.3 OUTLIER -66.2 -29.93 48.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 109.325 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -71.85 -51.88 13.72 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.9 tp -62.33 -34.74 77.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 0.782 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 4.3 ttmm -74.6 -35.24 62.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.361 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . 0.484 ' CG2' ' O ' ' A' ' 75' ' ' ILE . 2.6 t -63.04 -42.69 97.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 0.0 109.347 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -71.27 -50.65 30.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.536 1.147 . . . . 0.0 109.3 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.597 ' CE1' ' CD1' ' A' ' 129' ' ' PHE . 45.7 t80 -49.65 -44.43 47.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 111.057 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.505 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -74.87 -33.64 62.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.347 179.951 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 7.2 tt -62.17 -31.12 71.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.589 1.18 . . . . 0.0 109.336 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' MET . . . . . 0.426 ' O ' ' N ' ' A' ' 86' ' ' VAL . 27.7 ttt -61.87 -49.21 77.13 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.983 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.1 m-20 -54.13 91.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . 0.426 ' N ' ' O ' ' A' ' 84' ' ' MET . 8.4 p -91.66 -11.99 9.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.334 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -78.73 -40.46 33.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 94.87 67.18 1.01 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.559 1.162 . . . . 0.0 111.034 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -134.02 -48.9 0.8 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 0.766 . . . . 0.0 109.338 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . 0.486 ' O ' ' CD1' ' A' ' 126' ' ' LEU . . . 98.31 44.51 2.54 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.538 1.149 . . . . 0.0 111.045 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -159.79 150.8 19.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.531 0.783 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -122.38 171.92 8.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 109.283 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.5 p -137.16 171.3 14.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 110.384 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . 0.439 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -64.11 -35.59 81.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 18.2 tt0 -69.06 -50.05 51.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 0.0 110.286 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 27.4 mt-10 -60.79 -60.01 4.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 110.347 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . 0.401 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.7 OUTLIER -50.47 -43.61 23.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.078 . . . . 0.0 109.305 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 98' ' ' THR . . . . . 0.439 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 5.2 m -61.98 -35.25 77.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.414 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -70.2 -59.24 3.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.63 1.206 . . . . 0.0 110.023 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -50.22 -40.99 49.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.548 ' CD2' HG21 ' A' ' 109' ' ' VAL . 5.3 m-85 -75.13 -31.25 61.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 111.015 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -42.55 -33.02 0.63 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -48.2 -42.35 29.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.543 1.152 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 87.3 m-70 -81.38 -51.16 8.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.639 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 98.28 19.78 22.36 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.515 1.135 . . . . 0.0 111.003 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 108' ' ' LYS . 47.6 pt -81.4 68.4 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.526 0.78 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.45 ' O ' ' N ' ' A' ' 110' ' ' ALA . 0.0 OUTLIER -39.62 -27.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.276 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 106' ' ' ILE . 0.1 OUTLIER -49.22 -30.31 6.86 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.444 1.09 . . . . 0.0 109.325 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . 0.548 HG21 ' CD2' ' A' ' 101' ' ' PHE . 0.8 OUTLIER -65.13 -33.58 64.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 109.277 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -61.18 -38.95 88.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.326 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -71.83 -45.93 59.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.304 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -61.91 -34.27 75.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.279 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 15.6 t -70.88 -45.84 71.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.364 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.85 -39.61 78.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 111.006 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 2.1 mptp? -75.39 -32.53 60.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.334 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . 0.42 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -56.66 -57.07 13.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.301 179.918 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -65.79 77.71 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . 0.42 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -81.32 -36.42 29.78 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.543 1.152 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 1.8 p-10 -58.8 -29.56 66.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 0.0 109.302 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 80.99 110.99 0.32 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.447 1.092 . . . . 0.0 111.03 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 28.7 p-10 -176.91 -44.66 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.464 0.743 . . . . 0.0 109.314 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 98.26 35.02 5.15 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.501 1.125 . . . . 0.0 110.963 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 78.3 m-85 -153.69 168.53 25.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.45 0.736 . . . . 0.0 110.926 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . 0.446 ' CG2' ' N ' ' A' ' 125' ' ' THR . 1.0 OUTLIER -151.62 163.32 2.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 0.0 109.285 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 125' ' ' THR . . . . . 0.446 ' N ' ' CG2' ' A' ' 124' ' ' ILE . 8.0 p -124.39 -173.05 2.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.412 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . 0.486 ' CD1' ' O ' ' A' ' 90' ' ' GLY . 0.5 OUTLIER -75.18 -54.51 6.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -55.67 -39.92 71.6 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.442 1.089 . . . . 0.0 110.267 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 70.3 tt0 -69.88 -43.18 72.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . 0.597 ' CD1' ' CE1' ' A' ' 81' ' ' TYR . 41.3 t80 -60.18 -32.41 71.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 0.0 111.031 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 1.6 tp -74.11 -59.49 2.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -51.82 -30.72 24.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 110.244 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 36.9 t80 -71.88 -29.87 64.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 110.948 -179.908 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 15.4 p -64.18 -29.84 70.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.968 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.458 1.099 . . . . 0.0 109.28 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.542 0.21 . . . . 0.0 111.012 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -64.54 -57.53 8.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -64.54 -30.02 71.05 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 110.238 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -53.07 -39.43 63.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.7 mp -68.13 -55.92 10.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.557 ' CD1' ' C ' ' A' ' 6' ' ' PHE . 0.7 OUTLIER -45.97 -37.98 7.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.995 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.426 ' O ' ' N ' ' A' ' 10' ' ' ASP . 2.8 tmtm? -75.89 -50.82 13.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.276 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 -47.89 -41.94 25.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.369 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.569 HG13 ' CD2' ' A' ' 25' ' ' PHE . 2.6 mm -66.44 -31.15 52.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.426 ' N ' ' O ' ' A' ' 7' ' ' LYS . 0.6 OUTLIER -77.78 54.92 1.31 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.299 -179.954 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.407 ' O ' ' C ' ' A' ' 12' ' ' ASN . 67.6 t -43.35 -57.76 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.334 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . 0.407 ' C ' ' O ' ' A' ' 11' ' ' VAL . 0.6 OUTLIER -39.9 -40.41 0.99 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.279 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 85.33 82.82 1.06 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.428 1.08 . . . . 0.0 111.02 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.4 ' OD1' ' OD1' ' A' ' 12' ' ' ASN . 0.0 OUTLIER -137.31 -48.01 0.58 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 0.777 . . . . 0.0 109.282 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 107.99 31.34 3.63 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.465 1.103 . . . . 0.0 111.041 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -145.29 167.11 23.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 0.767 . . . . 0.0 109.313 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.476 ' CG2' ' CE2' ' A' ' 6' ' ' PHE . 2.6 t -124.42 165.49 21.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' SER . . . . . 0.429 ' O ' ' CG1' ' A' ' 22' ' ' VAL . 2.2 p -130.91 169.2 16.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.008 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.45 ' O ' HG12 ' A' ' 22' ' ' VAL . 2.7 t80 -55.62 -46.27 77.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.45 1.094 . . . . 0.0 111.009 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.428 ' HG3' ' N ' ' A' ' 21' ' ' GLU . 1.7 pt-20 -74.07 -30.36 62.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 110.3 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.428 ' N ' ' HG3' ' A' ' 20' ' ' GLU . 1.4 tt0 -72.39 -53.04 13.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.29 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.486 HG13 ' CD2' ' A' ' 38' ' ' LEU . 5.2 p -58.06 -42.17 82.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 109.367 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.455 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -67.99 -32.67 73.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.541 1.151 . . . . 0.0 109.295 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.455 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -73.38 -30.11 63.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.555 1.159 . . . . 0.0 109.315 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.569 ' CD2' HG13 ' A' ' 9' ' ' ILE . 4.3 t80 -69.44 -57.25 5.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 111.006 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . 0.455 ' CG1' HD13 ' A' ' 38' ' ' LEU . 11.3 p -62.59 -35.26 69.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.432 ' N ' HG13 ' A' ' 26' ' ' VAL . 0.4 OUTLIER -52.48 -40.81 62.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 110.034 179.971 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.83 -34.37 0.93 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.43 1.081 . . . . 0.0 109.342 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.8 tttt -74.73 -71.39 0.35 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.359 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 8.9 mmt85 -144.54 -173.22 3.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.108 . . . . 0.0 110.248 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.92 57.43 1.48 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 109.334 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 1.3 pp -91.1 55.27 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 -179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 53.0 51.92 14.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.402 ' O ' ' C ' ' A' ' 35' ' ' GLU . 1.2 t-20 -75.16 -42.01 56.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.256 -179.917 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.499 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 1.6 tm-20 -38.97 -33.95 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.147 . . . . 0.0 110.33 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 6.4 tm0? -66.54 -61.2 2.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.097 . . . . 0.0 110.281 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 40' ' ' LEU . 0.8 OUTLIER -64.22 -60.49 3.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.486 ' CD2' HG13 ' A' ' 22' ' ' VAL . 4.2 tt -40.7 -55.67 2.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.499 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 18.1 tm0? -54.98 -40.96 70.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.545 1.153 . . . . 0.0 110.257 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 37' ' ' LEU . 0.3 OUTLIER -61.03 -60.92 3.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 109.33 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 4.9 mt -51.95 -60.63 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.128 . . . . 0.0 109.267 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . 0.486 ' CE1' ' OD2' ' A' ' 46' ' ' ASP . 32.0 t80 -40.06 -56.45 1.86 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 0.0 111.01 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -53.17 -48.68 67.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 9.1 t -53.05 -52.11 59.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 110.024 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.446 ' O ' ' N ' ' A' ' 47' ' ' ALA . 78.9 mt -64.89 -60.04 3.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 0.0 109.321 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . 0.486 ' OD2' ' CE1' ' A' ' 42' ' ' PHE . 0.8 OUTLIER -48.53 94.48 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -80.37 -42.08 23.49 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -74.18 -40.33 62.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 87.57 29.69 20.81 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.515 1.134 . . . . 0.0 111.019 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 4.7 p30 -66.58 -10.53 46.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 0.759 . . . . 0.0 109.331 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 79.23 -4.51 62.57 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.5 1.125 . . . . 0.0 111.061 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . 0.403 ' CB ' ' O ' ' A' ' 17' ' ' VAL . 1.8 mp0 -131.05 169.85 15.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 0.804 . . . . 0.0 110.28 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -143.21 -173.69 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.107 . . . . 0.0 109.272 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 14.3 p30 -130.02 177.98 6.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.317 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.493 ' HA ' ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -55.16 -30.0 58.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.238 -179.935 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 43.3 t-20 -70.98 -60.57 2.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -58.85 -32.46 69.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 110.364 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 57.4 t80 -71.52 -37.14 71.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 110.955 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -65.71 -47.39 75.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.581 1.175 . . . . 0.0 109.314 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.53 -38.48 77.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -60.81 -52.27 65.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 111.022 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 61.2 t80 -53.67 -56.14 19.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.471 1.107 . . . . 0.0 110.945 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 117.79 84.59 1.01 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.467 1.104 . . . . 0.0 111.032 -179.907 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 16.7 m -44.17 -53.49 6.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 0.753 . . . . 0.0 109.988 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 2.6 pt -46.7 -51.53 4.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 7.1 pt20 -175.5 -48.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 0.0 110.284 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 112.4 -61.78 0.31 Allowed Glycine 0 CA--C 1.529 0.908 0 O-C-N 124.524 1.14 . . . . 0.0 110.991 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -148.9 158.79 44.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.387 0.698 . . . . 0.0 110.25 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 27.9 p-10 -91.34 92.12 8.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.109 . . . . 0.0 109.325 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 7.6 tp -166.76 -44.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 109.333 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.443 ' O ' ' N ' ' A' ' 74' ' ' LYS . 25.3 p -65.56 -38.03 88.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 110.007 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . 0.452 ' HA ' ' CG1' ' A' ' 75' ' ' ILE . 2.3 p-10 -49.1 -31.6 8.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.35 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 73.8 m-20 -75.22 -34.78 61.49 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . 0.443 ' N ' ' O ' ' A' ' 71' ' ' SER . 0.0 OUTLIER -71.69 -53.09 14.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.25 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.452 ' CG1' ' HA ' ' A' ' 72' ' ' ASP . 2.7 pt -63.32 -29.84 48.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.25 -179.904 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -62.58 -58.03 13.97 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.505 1.128 . . . . 0.0 111.012 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.547 HD12 ' CZ ' ' A' ' 129' ' ' PHE . 1.2 tm? -61.39 -33.9 74.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.319 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 12.0 tmtt? -61.67 -54.29 44.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.339 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 79.3 t -53.22 -59.1 1.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.346 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -43.66 -59.71 2.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.445 ' CD1' HD11 ' A' ' 77' ' ' LEU . 0.3 OUTLIER -45.42 -45.15 12.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.158 . . . . 0.0 111.093 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.472 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -64.22 -37.26 86.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.272 179.965 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.89 -49.21 77.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.576 1.173 . . . . 0.0 109.296 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.39 -50.59 64.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 111.016 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -58.26 93.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.252 -179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 7.4 p -82.26 -10.34 12.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -74.41 -33.89 63.12 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 78.28 72.07 1.18 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.575 1.172 . . . . 0.0 110.998 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -136.45 -47.19 0.62 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.514 0.773 . . . . 0.0 109.258 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 104.59 22.26 8.66 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.443 1.089 . . . . 0.0 110.995 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 3.4 pttt -140.33 173.63 11.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 0.768 . . . . 0.0 109.274 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -154.48 167.74 29.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 109.228 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.6 p -126.91 174.52 8.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 110.357 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.91 -31.09 71.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.577 1.173 . . . . 0.0 109.281 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -74.09 -38.44 63.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 110.341 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 39.3 tt0 -74.84 -44.92 46.55 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.399 1.062 . . . . 0.0 110.377 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . 0.421 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.4 OUTLIER -61.58 -44.48 98.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.606 1.191 . . . . 0.0 109.284 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 98' ' ' THR . . . . . 0.482 ' O ' ' CG ' ' A' ' 102' ' ' LYS . 6.5 t -73.13 -29.96 63.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.387 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 3.7 m -69.62 -40.25 76.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.041 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -75.2 -46.89 31.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.551 1.157 . . . . 0.0 111.003 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.477 ' CE2' HG22 ' A' ' 109' ' ' VAL . 6.2 m-85 -68.15 -29.92 68.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.14 . . . . 0.0 110.968 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . 0.482 ' CG ' ' O ' ' A' ' 98' ' ' THR . 0.1 OUTLIER -42.75 -37.97 1.94 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.098 . . . . 0.0 109.328 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.46 -40.82 8.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 109.322 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -81.7 -51.14 8.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.13 . . . . 0.0 109.553 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 95.42 11.66 55.38 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.49 1.119 . . . . 0.0 111.021 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 108' ' ' LYS . 42.3 pt -68.58 74.66 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 0.761 . . . . 0.0 109.32 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.471 ' O ' ' CB ' ' A' ' 110' ' ' ALA . 0.0 OUTLIER -39.26 -28.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.115 . . . . 0.0 110.314 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 106' ' ' ILE . 0.0 OUTLIER -48.85 -54.5 15.0 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . 0.482 ' O ' ' CG2' ' A' ' 113' ' ' VAL . 0.5 OUTLIER -47.33 -30.31 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 -179.952 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . 0.471 ' CB ' ' O ' ' A' ' 107' ' ' GLU . . . -64.45 -42.5 95.93 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.445 1.091 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.419 ' N ' ' O ' ' A' ' 108' ' ' LYS . 0.4 OUTLIER -68.08 -46.45 70.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.105 . . . . 0.0 110.247 -179.976 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 61.9 mt-30 -63.6 -29.78 70.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 110.259 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . 0.482 ' CG2' ' O ' ' A' ' 109' ' ' VAL . 32.0 t -72.15 -45.1 63.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.418 1.074 . . . . 0.0 109.249 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 12.4 mtp -61.26 -40.65 94.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 111.024 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.33 -30.19 60.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . 0.558 ' HB1' ' CZ ' ' A' ' 132' ' ' PHE . . . -58.6 -50.23 74.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.272 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -79.94 84.0 5.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.279 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -95.43 -43.24 8.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.342 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 2.1 p30 -53.41 -36.96 62.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 0.0 109.268 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 87.74 107.74 0.95 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 110.954 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -157.56 -47.93 0.07 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 0.746 . . . . 0.0 109.272 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 121.84 -32.8 4.48 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.564 1.165 . . . . 0.0 110.995 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 29.9 p90 -127.14 156.39 41.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.45 0.735 . . . . 0.0 110.987 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 1.9 pt -121.75 -176.51 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 109.318 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 10.9 p -141.49 -172.59 3.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.1 . . . . 0.0 110.427 179.926 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 1.4 mt -74.77 -41.38 60.15 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -67.51 -49.95 61.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.274 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 72.4 tt0 -58.9 -36.59 74.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 110.256 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . 0.547 ' CZ ' HD12 ' A' ' 77' ' ' LEU . 6.3 t80 -71.03 -37.93 72.59 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 110.966 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.51 -44.33 96.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.353 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -72.28 -32.07 66.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 110.262 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . 0.558 ' CZ ' ' HB1' ' A' ' 116' ' ' ALA . 4.1 t80 -67.77 -35.07 78.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -50.29 -29.78 10.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 110.006 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 2.0 tt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 179.963 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.468 0.175 . . . . 0.0 110.985 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -75.25 -52.96 9.61 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.445 ' C ' ' N ' ' A' ' 5' ' ' LEU . 1.5 mt-10 -66.26 -28.74 68.95 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.477 1.111 . . . . 0.0 110.331 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 3' ' ' GLU . . . -39.55 -30.69 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.299 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.446 ' O ' ' N ' ' A' ' 8' ' ' GLU . 0.0 OUTLIER -61.38 -58.12 9.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.399 1.062 . . . . 0.0 109.301 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.575 ' CE2' ' HB ' ' A' ' 17' ' ' VAL . 0.7 OUTLIER -41.32 -45.12 2.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 110.986 179.956 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.62 -34.96 60.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 0.0 109.248 -179.92 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 5' ' ' LEU . 7.1 tt0 -50.19 -52.07 38.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.459 1.099 . . . . 0.0 110.283 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.557 ' HB ' ' CE2' ' A' ' 25' ' ' PHE . 0.6 OUTLIER -63.33 -29.4 47.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.238 -179.922 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.412 ' CG ' ' O ' ' A' ' 10' ' ' ASP . 17.3 t70 -78.12 55.99 1.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.419 ' C ' ' N ' ' A' ' 13' ' ' GLY . 4.9 t -62.53 -31.49 52.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 5.9 p30 -44.4 -27.13 0.41 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.562 1.164 . . . . 0.0 109.306 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . 0.419 ' N ' ' C ' ' A' ' 11' ' ' VAL . . . 79.95 115.37 0.28 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.523 1.14 . . . . 0.0 110.968 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 48.8 t0 -179.21 -39.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 0.782 . . . . 0.0 109.279 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 90.46 -11.0 72.74 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.524 1.14 . . . . 0.0 110.923 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -119.91 161.87 20.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 0.756 . . . . 0.0 109.314 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.575 ' HB ' ' CE2' ' A' ' 6' ' ' PHE . 1.3 p -120.89 -172.63 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' SER . . . . . 0.423 ' N ' HG12 ' A' ' 17' ' ' VAL . 27.7 p -149.83 -172.36 4.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 110.006 179.912 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.523 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 20.6 p90 -73.2 -35.1 66.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 111.014 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.523 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 3.6 tt0 -76.39 -42.3 44.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 47.7 mt-10 -68.72 -44.7 73.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.096 . . . . 0.0 110.218 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.485 HG13 ' CD2' ' A' ' 42' ' ' PHE . 9.4 p -62.44 -52.1 64.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 0.0 109.318 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.459 ' HA ' ' CD1' ' A' ' 38' ' ' LEU . 36.4 pttt -60.96 -30.31 70.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 109.317 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -72.82 -40.86 65.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.325 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.557 ' CE2' ' HB ' ' A' ' 9' ' ' ILE . 0.6 OUTLIER -59.41 -50.41 74.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.998 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 4.2 p -70.64 -33.47 53.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.449 ' C ' ' N ' ' A' ' 29' ' ' LYS . 30.3 t -63.72 -42.74 97.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.559 1.162 . . . . 0.0 109.987 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 27' ' ' SER . 0.1 OUTLIER -40.17 -29.94 0.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.414 1.071 . . . . 0.0 109.288 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.449 ' N ' ' C ' ' A' ' 27' ' ' SER . 0.6 OUTLIER -76.21 -71.32 0.39 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.232 -179.942 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 1.6 mtt-85 -138.83 -174.18 3.77 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 110.286 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -135.91 67.19 1.48 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.097 . . . . 0.0 109.276 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -98.2 44.67 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.271 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 59.07 38.17 24.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.403 ' O ' ' C ' ' A' ' 35' ' ' GLU . 2.6 p30 -64.51 -41.74 96.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 109.34 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' A' ' 34' ' ' ASN . 2.0 tm-20 -38.83 -42.77 0.86 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.285 179.927 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 7.7 tt0 -68.35 -62.11 1.54 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 110.31 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -49.16 -60.43 2.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.399 1.062 . . . . 0.0 109.27 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.472 ' CD2' HG12 ' A' ' 22' ' ' VAL . 0.7 OUTLIER -49.2 -41.57 37.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.321 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 17.3 mt-30 -59.8 -34.14 72.65 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.156 . . . . 0.0 110.245 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.27 -61.03 1.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.872 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 12.6 tt -56.5 -60.49 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . 0.485 ' CD2' HG13 ' A' ' 22' ' ' VAL . 35.4 t80 -42.94 -58.21 2.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 110.982 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 22.9 ttpp -55.02 -43.11 73.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -54.67 -60.27 3.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.002 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 2.4 mp -58.52 -48.6 85.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 109.28 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 5.6 t0 -82.91 87.45 6.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.309 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -105.06 -20.51 13.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.235 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . 0.403 ' OD1' ' C ' ' A' ' 48' ' ' ASP . 0.6 OUTLIER -60.18 -20.02 56.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 82.78 49.5 5.07 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.546 1.154 . . . . 0.0 110.972 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -101.49 -37.57 8.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.465 0.744 . . . . 0.0 109.308 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 81.19 -7.75 59.59 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.491 1.119 . . . . 0.0 111.035 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 23.5 mt-10 -129.41 172.36 11.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 0.788 . . . . 0.0 110.29 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . 0.458 HG13 ' CG1' ' A' ' 17' ' ' VAL . 0.5 OUTLIER -147.02 177.58 1.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.295 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . 0.473 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 2.4 p30 -130.07 -175.55 3.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 59.4 mt-30 -53.01 -52.62 57.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.128 . . . . 0.0 110.336 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 21.4 t30 -66.55 -59.5 3.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 109.227 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -49.6 -30.16 8.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.158 . . . . 0.0 110.346 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.473 ' CB ' ' O ' ' A' ' 54' ' ' ASP . 14.7 t80 -73.91 -45.65 49.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.115 . . . . 0.0 111.036 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -56.86 -43.93 81.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.454 1.096 . . . . 0.0 109.314 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 10.7 mttt -70.49 -44.87 66.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 1.145 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -54.47 -35.23 62.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 0.0 110.947 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . 0.41 ' O ' ' C ' ' A' ' 63' ' ' GLY . 5.0 t80 -41.04 -59.43 1.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.996 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . 0.433 ' O ' ' N ' ' A' ' 65' ' ' ILE . . . 36.43 81.15 0.02 OUTLIER Glycine 0 CA--C 1.529 0.906 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 80.7 p -67.2 70.67 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.438 0.728 . . . . 0.0 110.045 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.433 ' N ' ' O ' ' A' ' 63' ' ' GLY . 1.0 OUTLIER -162.29 75.51 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.297 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -91.9 -8.75 45.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.342 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 71.01 -105.13 1.55 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.53 1.144 . . . . 0.0 110.993 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 1.3 pt20 -123.23 -174.27 2.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 0.789 . . . . 0.0 110.311 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -62.2 -163.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -102.82 97.38 7.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 13.7 p -62.0 -30.2 70.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.991 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -51.57 -29.55 17.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 109.261 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 8.9 t0 -66.78 -39.39 87.8 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.15 -40.19 59.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.424 1.078 . . . . 0.0 109.346 179.905 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 23.0 mt -65.95 -31.97 56.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.407 1.067 . . . . 0.0 109.215 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -70.79 -54.14 10.34 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.556 1.16 . . . . 0.0 110.975 -179.901 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.8 tp -59.96 -30.99 69.47 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.462 0.743 . . . . 0.0 109.297 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 7.8 mtmt -73.01 -39.15 66.27 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.108 . . . . 0.0 109.357 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 2.9 t -60.52 -45.47 96.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.545 1.153 . . . . 0.0 109.303 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 83' ' ' LEU . 0.1 OUTLIER -63.53 -55.94 19.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.291 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.553 ' CE1' ' CE1' ' A' ' 129' ' ' PHE . 0.3 OUTLIER -43.99 -45.57 7.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 111.005 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.48 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -73.32 -30.15 63.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.405 1.066 . . . . 0.0 109.29 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 80' ' ' LEU . 1.0 OUTLIER -64.37 -31.67 72.97 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.325 179.947 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 33.6 mtt -69.8 -47.3 63.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 1.16 . . . . 0.0 110.966 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.8 t0 -80.79 91.7 5.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.102 . . . . 0.0 109.317 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 14.8 p -105.19 13.23 7.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 109.354 179.942 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -91.54 -36.01 13.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 100.11 58.47 0.87 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.478 1.111 . . . . 0.0 111.051 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 37.9 t0 -107.46 -57.46 2.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.534 0.785 . . . . 0.0 109.233 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 113.38 -31.49 6.64 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.493 1.121 . . . . 0.0 110.943 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 1.7 pttt -119.92 157.71 28.2 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.47 0.747 . . . . 0.0 109.295 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . 0.429 ' CD1' ' CD ' ' A' ' 96' ' ' GLU . 4.3 mm? -124.46 165.76 17.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 0.0 109.318 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 79.0 p -126.7 179.49 5.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 110.41 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 10.1 tmtt? -75.1 -35.93 61.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -73.42 -38.21 65.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 110.243 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.429 ' CD ' ' CD1' ' A' ' 92' ' ' LEU . 85.3 tt0 -72.22 -50.98 23.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.348 179.907 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . 0.447 ' CG1' ' N ' ' A' ' 98' ' ' THR . 3.6 p -56.49 -47.84 81.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 98' ' ' THR . . . . . 0.447 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 3.7 t -69.22 -30.05 68.13 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 1.115 . . . . 0.0 110.453 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.22 -45.09 93.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.961 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.7 -40.16 56.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.975 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.543 ' CE2' HG21 ' A' ' 109' ' ' VAL . 1.1 m-85 -63.18 -31.52 72.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.554 1.159 . . . . 0.0 110.974 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 3.0 ttpp -47.0 -42.7 18.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.335 179.921 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -53.86 -34.52 59.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . 0.434 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.2 OUTLIER -74.18 -57.5 3.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 109.567 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.41 -35.46 2.41 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.415 1.072 . . . . 0.0 111.028 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . 0.411 ' O ' ' CG1' ' A' ' 109' ' ' VAL . 12.0 tt -68.17 77.33 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.562 0.801 . . . . 0.0 109.229 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -71.29 -31.42 67.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.241 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 111' ' ' GLU . 13.1 pttt -44.41 -29.96 0.77 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 109.311 -179.95 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . 0.543 HG21 ' CE2' ' A' ' 101' ' ' PHE . 12.4 p -48.43 -34.39 5.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . . . . . . . . . . . -63.6 -36.35 83.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 109.282 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.448 ' N ' ' O ' ' A' ' 108' ' ' LYS . 11.4 tp10 -73.78 -35.27 64.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 110.24 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -66.12 -52.98 43.47 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 110.337 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 8.4 p -66.08 -34.48 70.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.44 1.087 . . . . 0.0 109.37 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 21.6 ttm -62.65 -41.16 98.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.507 1.13 . . . . 0.0 111.033 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 8.6 mttt -74.9 -32.15 61.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.319 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.8 -46.49 81.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.364 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . 0.405 ' C ' ' N ' ' A' ' 119' ' ' ASN . 21.5 t70 -42.84 -67.72 0.25 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 43.85 29.14 0.28 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 109.346 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . 0.405 ' N ' ' C ' ' A' ' 117' ' ' ASP . 24.0 m120 -108.68 -40.93 4.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 102.31 72.76 0.95 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.55 1.156 . . . . 0.0 110.959 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . 0.408 ' N ' ' OD1' ' A' ' 121' ' ' ASP . 5.4 p-10 -172.21 -43.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 0.778 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 86.78 21.51 50.22 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.499 1.125 . . . . 0.0 111.02 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 -122.77 166.71 14.51 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 0.746 . . . . 0.0 111.018 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 3.6 tt -156.36 161.01 2.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 25.8 p -129.22 -175.93 3.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 110.441 179.933 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -73.93 -44.99 53.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.565 1.166 . . . . 0.0 109.331 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.35 -46.88 84.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.148 . . . . 0.0 110.292 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 44.1 tt0 -60.54 -39.24 87.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 110.324 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . 0.553 ' CE1' ' CE1' ' A' ' 81' ' ' TYR . 51.6 t80 -69.61 -32.24 70.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 111.041 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 7.9 tt -66.15 -52.78 45.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.279 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -65.61 -43.12 90.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 110.338 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 4.1 t80 -52.45 -55.51 21.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -50.32 -31.37 14.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.128 . . . . 0.0 110.046 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.283 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.0 mtt . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.417 0.151 . . . . 0.0 111.054 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -61.24 -32.67 72.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.574 1.171 . . . . 0.0 109.324 179.927 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -74.42 -56.12 5.21 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.524 1.14 . . . . 0.0 110.249 -179.931 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -45.61 -34.3 3.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 109.282 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -47.52 -50.26 23.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.417 1.073 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.552 ' CE2' HG13 ' A' ' 17' ' ' VAL . 0.6 OUTLIER -57.41 -33.06 67.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 111.03 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.67 -34.56 62.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 109.363 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.6 tt0 -66.81 -59.8 3.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 110.323 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -44.68 -34.09 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 179.931 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 33.5 t0 -71.23 73.38 0.67 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 70.3 t -48.74 -42.76 13.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 109.259 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.2 m120 -44.58 -48.9 10.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 86.6 56.3 2.27 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.537 1.148 . . . . 0.0 111.024 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -115.24 -36.4 4.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 0.762 . . . . 0.0 109.265 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 103.59 18.09 15.35 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.462 1.102 . . . . 0.0 110.995 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -138.29 174.55 10.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 0.77 . . . . 0.0 109.285 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.552 HG13 ' CE2' ' A' ' 6' ' ' PHE . 5.1 m -138.16 -175.9 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 10.6 p -138.63 163.79 31.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 110.027 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.478 ' HA ' ' CE2' ' A' ' 42' ' ' PHE . 6.8 t80 -46.08 -49.09 16.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.577 1.173 . . . . 0.0 111.038 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 15.6 tt0 -65.83 -40.76 92.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.324 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -66.56 -33.33 75.44 Favored 'General case' 0 C--N 1.323 -0.543 0 O-C-N 124.5 1.125 . . . . 0.0 110.235 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.479 ' CG2' HG22 ' A' ' 17' ' ' VAL . 13.0 t -65.27 -57.61 10.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.421 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.3 OUTLIER -61.07 -29.91 70.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.506 1.129 . . . . 0.0 109.22 -179.906 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.421 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -65.43 -43.19 91.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.142 . . . . 0.0 109.304 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -64.74 -47.2 79.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 1.102 . . . . 0.0 110.997 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 2.1 t -61.93 -37.38 78.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 9.4 t -48.99 -29.63 5.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.519 1.137 . . . . 0.0 109.968 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.09 -29.61 68.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.151 . . . . 0.0 109.265 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -74.32 -79.27 0.09 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 2.2 mmt180 -121.56 -168.47 1.69 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.475 1.11 . . . . 0.0 110.297 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -154.69 47.69 0.57 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 0.0 109.295 -179.929 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 12.6 mt -100.15 -76.12 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.563 1.164 . . . . 0.0 109.336 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.11 38.89 2.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.251 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.503 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 5.6 p-10 -65.63 -37.02 85.38 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.53 1.144 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.462 ' CD ' ' N ' ' A' ' 36' ' ' GLN . 1.5 pp20? -58.77 -51.9 68.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.339 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.462 ' N ' ' CD ' ' A' ' 35' ' ' GLU . 11.1 tt0 -70.73 -60.56 2.18 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.551 1.157 . . . . 0.0 110.258 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -44.8 -55.34 5.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.503 ' CB ' ' O ' ' A' ' 34' ' ' ASN . 3.3 tm? -56.02 -43.25 77.59 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.39 1.056 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 19.9 tt0 -60.54 -31.57 70.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 0.0 110.268 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.71 -60.83 2.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 1.7 tp -54.67 -54.16 25.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.128 . . . . 0.0 109.358 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . 0.478 ' CE2' ' HA ' ' A' ' 19' ' ' TYR . 43.2 t80 -46.32 -59.95 2.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 111.034 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 1.6 mttm -50.6 -39.49 50.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.57 1.169 . . . . 0.0 109.358 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.21 -41.56 96.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 109.941 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.525 HD11 ' CE2' ' A' ' 61' ' ' PHE . 92.8 mt -74.47 -60.37 2.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -45.18 103.99 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -99.53 -43.17 6.62 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 109.26 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -72.3 -55.89 6.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 112.22 27.79 3.81 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.419 1.074 . . . . 0.0 111.061 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -76.76 -22.17 54.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 0.79 . . . . 0.0 109.283 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 69.9 20.34 76.02 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.474 1.109 . . . . 0.0 111.044 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -131.22 163.32 28.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 0.765 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . 0.432 HD13 ' CE2' ' A' ' 61' ' ' PHE . 32.8 mt -141.66 152.32 19.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.559 1.162 . . . . 0.0 109.319 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . 0.405 ' N ' HG23 ' A' ' 53' ' ' ILE . 1.1 p30 -119.99 -176.02 3.1 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.407 1.067 . . . . 0.0 109.271 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 10.9 pt20 -57.64 -43.49 84.93 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.491 1.119 . . . . 0.0 110.321 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -65.9 -61.16 2.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -52.97 -33.44 51.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.158 . . . . 0.0 110.368 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 25.0 t80 -66.43 -50.52 63.11 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.443 1.089 . . . . 0.0 111.039 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -55.19 -39.2 69.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 2.3 mmtt -75.09 -30.1 60.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 179.931 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . 0.525 ' CE2' HD11 ' A' ' 45' ' ' ILE . 12.5 t80 -61.77 -44.17 97.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.436 1.085 . . . . 0.0 111.027 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 2.3 t80 -62.85 -37.69 87.84 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 110.969 -179.928 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -50.03 -45.39 42.07 Favored Glycine 0 CA--C 1.529 0.913 0 O-C-N 124.439 1.087 . . . . 0.0 111.009 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 68.0 m -71.83 59.15 0.34 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 0.724 . . . . 0.0 110.0 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 1.4 mp -50.4 -65.13 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.55 1.157 . . . . 0.0 109.298 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -58.11 170.93 0.6 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -147.33 -133.96 2.46 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.514 1.134 . . . . 0.0 110.954 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -154.68 170.94 20.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 0.751 . . . . 0.0 110.299 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 21.5 t0 -167.57 174.29 7.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -87.14 47.24 1.47 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 60.9 p -52.56 -30.33 30.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.494 1.122 . . . . 0.0 109.966 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 30.7 m-20 -57.19 -34.92 68.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.562 1.164 . . . . 0.0 109.339 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 9.5 m-20 -75.05 -32.73 61.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.279 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 44.7 tttp -74.46 -54.59 7.26 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.378 1.049 . . . . 0.0 109.316 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -58.52 -36.84 61.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.473 1.108 . . . . 0.0 109.349 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -61.26 -55.5 28.92 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.521 1.138 . . . . 0.0 110.96 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 9.7 tt -63.22 -34.1 76.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 0.726 . . . . 0.0 109.341 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 12.5 tttt -59.76 -45.84 91.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 41.1 t -62.79 -53.19 50.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.58 1.175 . . . . 0.0 109.31 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -48.0 -53.6 15.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.58 ' CE2' ' OD2' ' A' ' 85' ' ' ASP . 1.2 t80 -59.29 -34.82 72.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.429 1.081 . . . . 0.0 111.096 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.6 tmtt? -65.49 -33.57 76.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -75.03 -35.41 61.94 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.603 1.189 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 1.5 mtm -71.19 -56.36 6.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 111.027 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . 0.58 ' OD2' ' CE2' ' A' ' 81' ' ' TYR . 3.6 m-20 -72.21 62.23 0.48 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 11.0 p -75.95 -6.96 9.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.5 p-10 -89.57 -43.26 10.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.346 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 96.64 56.49 1.16 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.541 1.15 . . . . 0.0 111.005 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -98.4 -52.18 3.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 0.78 . . . . 0.0 109.281 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 120.67 -40.01 2.27 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.534 1.146 . . . . 0.0 110.967 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.18 154.77 34.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 0.784 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -119.88 171.25 8.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.327 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 30.0 p -129.0 176.04 8.2 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 110.41 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.98 -38.58 76.08 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -72.42 -36.84 68.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.151 . . . . 0.0 110.319 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 40.6 tt0 -72.92 -53.34 11.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 110.354 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . 0.441 ' CG1' ' N ' ' A' ' 98' ' ' THR . 2.0 p -54.66 -47.03 73.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.305 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 98' ' ' THR . . . . . 0.476 ' O ' ' CB ' ' A' ' 102' ' ' LYS . 3.2 t -70.59 -30.06 66.64 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 110.397 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.8 m -66.77 -43.23 84.6 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 109.97 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -75.17 -52.73 10.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 111.037 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.569 ' CD2' HG13 ' A' ' 109' ' ' VAL . 4.4 m-85 -56.79 -50.46 72.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 111.058 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . 0.476 ' CB ' ' O ' ' A' ' 98' ' ' THR . 7.2 tmtm? -46.28 -36.34 6.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 22.4 tttt -52.35 -38.02 57.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.157 . . . . 0.0 109.284 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.5 OUTLIER -82.82 -49.81 9.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.127 . . . . 0.0 109.608 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 135.93 -18.36 3.8 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.543 1.152 . . . . 0.0 111.007 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . 0.419 HG23 ' CD1' ' A' ' 101' ' ' PHE . 1.2 tp -72.15 73.03 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.443 0.731 . . . . 0.0 109.263 -179.935 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.453 ' O ' ' CB ' ' A' ' 110' ' ' ALA . 8.4 pt-20 -75.03 -29.82 60.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.443 1.089 . . . . 0.0 110.269 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.6 OUTLIER -45.08 -57.48 3.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.601 1.188 . . . . 0.0 109.304 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . 0.569 HG13 ' CD2' ' A' ' 101' ' ' PHE . 2.6 p -45.32 -33.18 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.425 1.078 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . 0.453 ' CB ' ' O ' ' A' ' 107' ' ' GLU . . . -65.54 -44.71 86.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.154 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 108' ' ' LYS . 1.1 tp10 -66.85 -41.05 87.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 110.272 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -66.47 -39.45 88.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.538 1.148 . . . . 0.0 110.32 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 53.4 t -70.27 -34.51 58.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -67.1 -40.55 86.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 110.959 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -30.24 60.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.296 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . 0.422 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -61.67 -51.64 67.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.248 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 20.8 t70 -69.21 69.24 0.21 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.283 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -108.95 27.88 9.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.097 . . . . 0.0 109.323 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . 0.511 ' ND2' ' H ' ' A' ' 119' ' ' ASN . 0.9 OUTLIER -98.24 -22.23 16.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 95.86 83.86 1.67 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.524 1.14 . . . . 0.0 110.95 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -158.05 -49.35 0.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.522 0.778 . . . . 0.0 109.298 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . 0.453 ' C ' ' CD1' ' A' ' 123' ' ' TYR . . . 104.43 -24.62 28.34 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.49 1.118 . . . . 0.0 111.062 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.453 ' CD1' ' C ' ' A' ' 122' ' ' GLY . 1.1 m-85 -125.62 -179.37 4.61 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 0.75 . . . . 0.0 110.978 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 14.1 tt -155.4 166.32 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 109.262 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 18.3 p -119.85 169.94 9.69 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.377 1.048 . . . . 0.0 110.374 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . 0.522 HD13 ' CE1' ' A' ' 81' ' ' TYR . 2.6 tt -60.71 -50.56 73.01 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.432 1.083 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -57.75 -51.12 70.88 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.501 1.126 . . . . 0.0 110.327 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 73.3 tt0 -57.67 -41.77 82.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.323 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -59.55 -52.47 65.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 111.001 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . 0.448 ' C ' ' CD1' ' A' ' 130' ' ' LEU . 1.5 tm? -53.33 -60.18 3.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 109.313 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -53.41 -31.88 47.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -74.67 -38.55 62.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.973 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 21.3 t -49.01 -30.95 6.71 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.029 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 5.2 tp . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.362 179.924 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.358 0 CA-C-O 120.502 0.191 . . . . 0.0 111.01 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.409 ' C ' ' N ' ' A' ' 4' ' ' ALA . . . -73.41 -52.06 15.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.221 -179.907 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 13.3 pt-20 -41.26 -29.81 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.087 . . . . 0.0 110.252 -179.93 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.409 ' N ' ' C ' ' A' ' 2' ' ' ALA . . . -48.05 -41.04 24.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 6.9 mp -46.01 -59.76 2.66 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.555 1.159 . . . . 0.0 109.309 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.774 ' CE1' ' CD1' ' A' ' 58' ' ' PHE . 4.0 t80 -52.38 -30.48 29.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.1 -35.62 64.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.431 1.082 . . . . 0.0 109.341 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 12.2 tt0 -65.44 -50.54 65.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -45.26 -36.03 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 109.276 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.411 ' O ' ' N ' ' A' ' 13' ' ' GLY . 0.5 OUTLIER -70.17 75.0 0.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.274 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 69.1 t -49.46 -49.54 18.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.348 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . 0.445 HD21 ' N ' ' A' ' 14' ' ' ASP . 0.7 OUTLIER -54.96 -26.31 35.54 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 179.938 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . 0.411 ' N ' ' O ' ' A' ' 10' ' ' ASP . . . 65.64 60.15 6.9 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.445 ' N ' HD21 ' A' ' 12' ' ' ASN . 0.6 OUTLIER -103.79 -38.09 7.19 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.479 0.752 . . . . 0.0 109.25 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 101.63 35.31 4.11 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.465 1.103 . . . . 0.0 111.068 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.401 ' N ' ' OD1' ' A' ' 14' ' ' ASP . . . -156.53 159.13 38.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 0.791 . . . . 0.0 109.352 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.668 ' CG2' ' CZ ' ' A' ' 6' ' ' PHE . 2.0 t -121.53 155.66 25.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.554 1.159 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 14.7 p -119.9 175.76 5.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 0.0 110.035 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.593 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 7.2 p90 -58.38 -43.76 88.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.981 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.593 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 1.5 tt0 -73.5 -34.98 65.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.323 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -68.85 -44.2 73.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 0.0 110.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.546 ' CG1' ' CD1' ' A' ' 38' ' ' LEU . 3.9 p -65.85 -37.15 79.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.434 ' N ' HG11 ' A' ' 22' ' ' VAL . 0.0 OUTLIER -70.14 -33.08 71.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.581 1.176 . . . . 0.0 109.235 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.416 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -68.48 -40.53 80.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -67.27 -51.7 49.7 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.593 1.183 . . . . 0.0 111.06 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . 0.417 ' CG1' ' N ' ' A' ' 27' ' ' SER . 0.7 OUTLIER -60.36 -44.68 96.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.574 1.171 . . . . 0.0 109.283 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.417 ' N ' ' CG1' ' A' ' 26' ' ' VAL . 41.8 t -48.53 -34.72 11.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.555 1.159 . . . . 0.0 110.024 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.6 tttt -43.61 -29.41 0.49 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.405 ' N ' ' C ' ' A' ' 27' ' ' SER . 6.6 tptt -74.73 -79.43 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 0.0 109.334 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 23.3 mtp180 -135.22 -175.84 4.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 110.321 179.935 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.73 57.59 1.5 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -93.75 -37.14 7.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 109.301 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 174.97 41.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.502 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 2.1 p-10 -70.88 -29.02 64.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -56.3 -60.24 3.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 110.291 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 13.5 tt0 -64.92 -61.41 2.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -41.75 -56.85 2.52 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.546 ' CD1' ' CG1' ' A' ' 22' ' ' VAL . 3.4 tm? -52.04 -45.83 64.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.96 -36.22 74.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 110.262 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -65.81 -62.33 1.57 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.137 . . . . 0.0 109.302 -179.93 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 5.2 tp -49.19 -51.69 12.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.229 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . 0.475 ' CE2' ' HA ' ' A' ' 19' ' ' TYR . 8.1 t80 -50.91 -56.92 10.0 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.431 1.082 . . . . 0.0 111.019 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -52.13 -30.23 25.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 0.0 109.331 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.66 -61.88 1.68 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 110.012 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.491 ' CD1' ' N ' ' A' ' 46' ' ' ASP . 2.9 pp -57.32 -47.55 84.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 0.0 109.267 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . 0.491 ' N ' ' CD1' ' A' ' 45' ' ' ILE . 0.7 OUTLIER -69.63 92.84 0.67 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.314 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.02 -33.54 59.67 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -75.05 -46.07 37.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 89.2 39.91 6.28 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.481 1.113 . . . . 0.0 111.04 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . 0.438 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 4.7 p-10 -80.83 -12.77 59.38 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.466 0.745 . . . . 0.0 109.317 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 79.94 -1.34 79.74 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.558 1.161 . . . . 0.0 111.067 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -128.89 170.19 13.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 0.781 . . . . 0.0 110.309 -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -156.66 176.53 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.277 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -119.87 -177.92 3.52 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.433 1.083 . . . . 0.0 109.259 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 13.8 pt20 -60.58 -31.4 70.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.148 . . . . 0.0 110.329 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -68.4 -60.22 2.6 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 41.3 mt-10 -56.42 -31.07 63.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.359 179.926 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.774 ' CD1' ' CE1' ' A' ' 6' ' ' PHE . 3.4 t80 -68.41 -50.05 55.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -56.02 -47.31 78.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.331 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 10.1 mttp -66.79 -37.67 85.03 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.525 1.141 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -60.82 -37.12 80.92 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.5 1.125 . . . . 0.0 110.935 -179.938 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 9.7 t80 -40.86 -31.02 0.14 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.954 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 174.99 83.59 0.06 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.462 1.102 . . . . 0.0 111.049 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 34.9 p -137.33 46.11 2.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 0.777 . . . . 0.0 109.969 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.515 ' O ' ' CG2' ' A' ' 65' ' ' ILE . 0.0 OUTLIER -159.64 74.91 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 109.267 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -95.85 86.58 4.39 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.476 1.11 . . . . 0.0 110.292 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -125.67 -143.91 6.1 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.471 1.107 . . . . 0.0 110.972 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -150.43 175.54 11.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 0.753 . . . . 0.0 110.308 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -74.25 176.53 6.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 2.0 tp -81.52 62.58 5.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 109.321 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.49 -38.53 62.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.092 . . . . 0.0 109.974 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -50.34 -29.84 10.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 15.8 t70 -64.83 -53.62 43.93 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.457 1.098 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 6.0 mmtm -67.7 -37.8 82.79 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.464 1.103 . . . . 0.0 109.352 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 3.2 mm -54.52 -35.44 31.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.269 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -62.3 -58.84 10.8 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.552 1.157 . . . . 0.0 111.032 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.2 mp -57.02 -30.21 64.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 0.742 . . . . 0.0 109.275 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.44 -51.57 59.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.281 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 2.7 t -55.66 -44.38 76.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.504 1.127 . . . . 0.0 109.242 -179.95 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.01 -49.84 75.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.38 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 6.3 t80 -51.41 -51.36 55.41 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.134 . . . . 0.0 110.99 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.498 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -65.32 -33.84 76.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -57.27 -43.14 82.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 109.287 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' MET . . . . . 0.448 ' HA ' ' CZ ' ' A' ' 100' ' ' PHE . 11.3 mtt -62.57 -34.69 77.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 111.051 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 70.3 m-20 -77.07 75.98 3.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 12.1 p -67.13 -22.93 29.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 0.0 109.363 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.441 ' OD1' ' N ' ' A' ' 88' ' ' GLY . 3.0 p30 -75.07 -44.56 46.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.253 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . 0.441 ' N ' ' OD1' ' A' ' 87' ' ' ASP . . . 97.51 75.9 1.26 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.507 1.13 . . . . 0.0 110.969 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -129.51 -47.72 1.17 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 0.749 . . . . 0.0 109.299 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 104.51 30.01 5.13 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -146.99 152.82 39.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 0.782 . . . . 0.0 109.312 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . 0.466 HD23 ' CG2' ' A' ' 124' ' ' ILE . 0.2 OUTLIER -134.05 157.15 46.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.434 1.084 . . . . 0.0 109.325 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 93' ' ' THR . . . . . 0.567 HG22 ' CE2' ' A' ' 123' ' ' TYR . 1.7 p -119.72 176.89 5.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.414 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 4.4 tmtt? -68.32 -35.53 77.93 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -72.41 -33.73 67.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.429 1.081 . . . . 0.0 110.279 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.8 tt0 -71.57 -52.54 17.62 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.255 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . 0.494 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.5 OUTLIER -57.02 -48.82 81.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.304 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 98' ' ' THR . . . . . 0.494 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 1.4 t -66.96 -30.58 70.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.407 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.68 -47.24 82.03 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.531 1.145 . . . . 0.0 110.015 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.448 ' CZ ' ' HA ' ' A' ' 84' ' ' MET . 1.1 m-85 -74.47 -38.01 63.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.997 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.448 ' CD2' HG12 ' A' ' 109' ' ' VAL . 4.8 m-85 -66.93 -30.82 71.07 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.449 1.093 . . . . 0.0 110.935 -179.948 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.38 -37.27 4.85 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.14 . . . . 0.0 109.272 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -51.18 -38.98 55.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.553 1.158 . . . . 0.0 109.239 -179.931 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . 0.44 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.2 OUTLIER -70.91 -57.1 4.92 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.565 1.166 . . . . 0.0 109.61 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.69 -22.59 4.33 Favored Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.515 1.134 . . . . 0.0 111.004 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . 0.465 ' CG2' ' O ' ' A' ' 106' ' ' ILE . 4.5 tt -74.83 80.2 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.531 0.783 . . . . 0.0 109.223 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -73.08 -29.35 62.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 110.304 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.433 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.0 OUTLIER -46.59 -30.47 2.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.291 179.921 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . 0.448 HG12 ' CD2' ' A' ' 101' ' ' PHE . 0.5 OUTLIER -47.12 -38.51 4.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.261 -179.949 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . 0.402 ' N ' HG13 ' A' ' 109' ' ' VAL . . . -61.71 -39.34 91.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 108' ' ' LYS . 4.3 tp10 -66.0 -40.05 90.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 19.8 mm-40 -71.16 -34.51 71.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.472 1.107 . . . . 0.0 110.269 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 40.8 t -72.38 -34.59 49.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -72.63 -37.57 68.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.442 1.089 . . . . 0.0 110.981 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 54.8 mttt -75.01 -31.51 61.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -71.08 -39.39 72.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 11.1 t0 -76.56 69.68 3.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.579 1.174 . . . . 0.0 109.273 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -87.85 47.62 1.53 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.542 1.151 . . . . 0.0 109.351 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 8.2 m120 -111.33 -48.92 3.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 107.91 55.38 0.61 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.496 1.123 . . . . 0.0 111.033 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 8.1 p-10 -138.86 -51.02 0.54 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 0.774 . . . . 0.0 109.332 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 95.44 18.82 31.89 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.474 1.109 . . . . 0.0 111.01 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.567 ' CE2' HG22 ' A' ' 93' ' ' THR . 25.8 m-85 -139.04 174.79 10.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.421 0.718 . . . . 0.0 110.984 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . 0.466 ' CG2' HD23 ' A' ' 92' ' ' LEU . 7.1 tt -158.67 159.48 2.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 64.7 p -124.02 158.33 32.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 110.436 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . 0.489 ' CD1' ' N ' ' A' ' 127' ' ' GLU . 0.0 OUTLIER -58.82 -30.38 67.59 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.544 1.153 . . . . 0.0 109.274 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . 0.489 ' N ' ' CD1' ' A' ' 126' ' ' LEU . 0.8 OUTLIER -71.15 -50.49 32.83 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 110.313 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 62.9 tt0 -67.87 -36.73 80.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 110.323 179.931 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 73.0 t80 -63.91 -44.72 92.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.985 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 10.1 tp -64.44 -46.2 84.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -59.76 -33.52 71.78 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.559 1.162 . . . . 0.0 110.283 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -70.98 -29.65 65.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 111.019 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 17.7 t -53.67 -34.27 58.12 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.115 . . . . 0.0 110.045 179.923 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.421 1.076 . . . . 0.0 109.341 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 28.7 mtt . . . . . 0 N--CA 1.453 -0.318 0 CA-C-O 120.533 0.206 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -66.5 -54.2 26.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 109.193 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -58.38 -57.8 11.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.555 1.16 . . . . 0.0 110.294 -179.926 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -45.21 -32.73 2.0 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.126 . . . . 0.0 109.308 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -71.36 -58.5 3.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.358 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.568 ' CE2' HG13 ' A' ' 17' ' ' VAL . 21.1 t80 -49.82 -37.08 28.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.534 1.146 . . . . 0.0 110.984 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -41.2 59.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.9 tt0 -51.59 -56.91 10.86 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.378 1.049 . . . . 0.0 110.293 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.446 ' HB ' ' CE1' ' A' ' 25' ' ' PHE . 0.4 OUTLIER -52.2 -40.44 30.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.402 ' OD1' ' CG ' ' A' ' 12' ' ' ASN . 34.6 t0 -67.99 70.85 0.15 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.416 ' N ' ' O ' ' A' ' 9' ' ' ILE . 73.6 t -53.57 -51.91 38.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.074 . . . . 0.0 109.335 179.934 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . 0.454 ' OD1' ' N ' ' A' ' 12' ' ' ASN . 1.3 p-10 -47.79 -52.61 18.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 95.11 52.5 1.75 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.509 1.131 . . . . 0.0 111.024 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 41.1 p-10 -102.1 -12.27 18.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 0.765 . . . . 0.0 109.329 179.935 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 79.57 18.72 72.75 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.473 1.108 . . . . 0.0 111.01 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -144.25 159.15 43.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 0.784 . . . . 0.0 109.329 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.568 HG13 ' CE2' ' A' ' 6' ' ' PHE . 34.2 m -121.55 -169.86 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.462 1.101 . . . . 0.0 109.316 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 6.4 p -146.45 166.63 25.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.552 1.158 . . . . 0.0 109.925 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.527 ' HA ' ' CE2' ' A' ' 42' ' ' PHE . 3.4 t80 -51.65 -46.65 63.8 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 110.996 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -65.34 -46.42 80.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 110.312 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -63.36 -38.71 92.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.289 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.464 HG11 ' CD2' ' A' ' 38' ' ' LEU . 47.8 t -58.91 -57.53 10.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.253 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.419 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 6.2 ptmt -59.78 -29.32 68.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.419 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -65.73 -37.18 85.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.446 ' CE1' ' HB ' ' A' ' 9' ' ' ILE . 0.2 OUTLIER -73.4 -45.48 54.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.433 1.083 . . . . 0.0 110.995 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 2.8 t -62.24 -58.11 9.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.426 ' C ' ' N ' ' A' ' 29' ' ' LYS . 20.8 t -42.15 -48.02 4.72 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.11 . . . . 0.0 110.019 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 7.0 tptt -40.4 -30.43 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.426 ' N ' ' C ' ' A' ' 27' ' ' SER . 3.2 mttp -87.12 -88.64 0.13 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.431 1.082 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 45.6 mtt-85 -111.56 -158.58 0.65 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.299 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -156.85 50.39 0.48 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.471 ' CG2' HD13 ' A' ' 75' ' ' ILE . 2.5 mt -85.06 69.32 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.447 1.092 . . . . 0.0 109.335 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.428 ' CG ' ' O ' ' A' ' 32' ' ' ILE . 12.3 pttt 45.48 29.18 0.57 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.57 1.169 . . . . 0.0 109.309 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.525 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 2.4 p-10 -52.79 -28.15 21.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.522 1.139 . . . . 0.0 109.252 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 30.9 tt0 -48.91 -60.91 2.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.402 1.064 . . . . 0.0 110.257 -179.906 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.402 ' O ' ' N ' ' A' ' 39' ' ' GLN . 4.6 tt0 -68.55 -62.99 1.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 110.288 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 36' ' ' GLN . 0.1 OUTLIER -40.53 -60.76 1.05 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 0.0 109.318 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.525 ' CB ' ' O ' ' A' ' 34' ' ' ASN . 0.6 OUTLIER -51.66 -42.34 62.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 109.346 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.402 ' N ' ' O ' ' A' ' 36' ' ' GLN . 1.2 tm0? -60.51 -36.43 78.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.355 179.922 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.44 -62.03 1.55 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.417 1.073 . . . . 0.0 109.3 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.47 ' CG2' ' HA ' ' A' ' 38' ' ' LEU . 5.6 tp -52.23 -59.65 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.419 1.074 . . . . 0.0 109.327 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . 0.527 ' CE2' ' HA ' ' A' ' 19' ' ' TYR . 54.9 t80 -43.78 -60.32 1.85 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 110.986 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.64 -51.05 40.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 42.0 m -53.95 -38.82 65.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.561 1.163 . . . . 0.0 110.05 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 47' ' ' ALA . 7.8 mm -72.98 -60.34 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -53.49 91.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.34 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -81.75 -44.49 16.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.264 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . 0.406 ' OD1' ' N ' ' A' ' 49' ' ' GLY . 1.1 p30 -66.75 -43.58 83.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.333 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . 0.406 ' N ' ' OD1' ' A' ' 48' ' ' ASP . . . 89.77 25.76 26.55 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.431 1.082 . . . . 0.0 110.983 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 5.2 p30 -68.26 -14.15 62.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 0.769 . . . . 0.0 109.291 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 81.79 -8.31 60.01 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.494 1.121 . . . . 0.0 111.006 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -127.3 157.34 40.15 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 0.793 . . . . 0.0 110.307 179.918 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . 0.41 HG13 ' CG2' ' A' ' 17' ' ' VAL . 0.9 OUTLIER -136.6 177.89 5.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.397 1.061 . . . . 0.0 109.314 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 24.4 p-10 -120.35 -175.31 2.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.296 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.3 pm0 -62.58 -31.37 72.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 110.309 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 60.4 t30 -68.88 -59.76 2.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.265 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -56.74 -29.6 62.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 110.341 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 62.9 t80 -70.55 -43.74 68.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 110.921 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -61.82 -48.66 79.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.48 -31.81 71.35 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.54 1.15 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . 0.436 ' CD1' ' C ' ' A' ' 61' ' ' PHE . 1.3 t80 -65.4 -37.37 86.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.973 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 2.0 t80 -45.96 -59.4 2.86 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.539 1.149 . . . . 0.0 110.984 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 40.53 85.09 0.01 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.53 1.144 . . . . 0.0 111.038 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 2.0 m -113.87 54.71 0.74 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 0.735 . . . . 0.0 109.97 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 1.9 pt -68.11 -32.1 54.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.314 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -174.44 -167.55 0.33 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 110.239 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -166.07 146.43 11.01 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.489 1.118 . . . . 0.0 111.058 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 10.3 pt20 -87.23 168.93 12.77 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 0.784 . . . . 0.0 110.285 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 2.2 t0 -146.36 97.88 3.0 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -164.33 -67.99 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.252 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 74' ' ' LYS . 72.6 m -62.24 -42.71 99.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.422 1.076 . . . . 0.0 109.98 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -47.75 -29.72 3.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 109.295 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 10.9 t0 -64.28 -42.8 96.24 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 0.0 109.346 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . 0.411 ' N ' ' O ' ' A' ' 71' ' ' SER . 0.0 OUTLIER -75.21 -41.26 58.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.391 179.921 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.471 HD13 ' CG2' ' A' ' 32' ' ' ILE . 43.6 mt -62.85 -29.72 47.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -58.56 -56.79 23.33 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.521 1.138 . . . . 0.0 110.952 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.503 ' O ' ' CD2' ' A' ' 81' ' ' TYR . 2.1 tp -64.21 -37.42 87.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 0.784 . . . . 0.0 109.357 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.46 -50.8 70.64 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.55 1.156 . . . . 0.0 109.341 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . 0.439 ' O ' ' N ' ' A' ' 82' ' ' LYS . 73.3 t -58.66 -58.57 6.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.424 1.078 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -42.72 -50.14 5.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 1.081 . . . . 0.0 109.254 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.503 ' CD2' ' O ' ' A' ' 77' ' ' LEU . 14.5 m-85 -61.44 -35.57 77.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 111.007 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.468 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 3.9 tmtt? -66.27 -41.65 89.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.457 1.098 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -66.02 -51.59 56.88 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.424 1.077 . . . . 0.0 109.265 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -46.31 -52.36 12.87 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.494 1.121 . . . . 0.0 110.96 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -69.87 94.59 0.85 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 109.314 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 58.3 t -104.61 97.68 5.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.506 1.129 . . . . 0.0 109.249 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -177.43 -49.91 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.35 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 113.29 56.59 0.42 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.499 1.124 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -122.5 -51.82 1.94 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.506 0.768 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 90.91 1.56 73.03 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.481 1.113 . . . . 0.0 110.907 179.876 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -122.07 152.02 40.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 0.758 . . . . 0.0 109.311 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -126.04 169.63 12.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 0.0 109.36 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 93' ' ' THR . . . . . 0.419 ' OG1' ' CB ' ' A' ' 96' ' ' GLU . 82.5 p -133.84 175.36 9.52 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 0.0 110.402 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.9 tmtt? -74.17 -38.03 63.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . 0.411 ' O ' ' CB ' ' A' ' 99' ' ' SER . 0.0 OUTLIER -75.24 -35.5 61.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.274 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.419 ' CB ' ' OG1' ' A' ' 93' ' ' THR . 68.9 tt0 -72.02 -37.69 69.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 110.251 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 2.9 t -73.42 -54.68 14.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 98' ' ' THR . . . . . 0.409 ' CG2' ' HA ' ' A' ' 95' ' ' GLU . 14.6 t -58.31 -33.48 69.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 110.486 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 99' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 95' ' ' GLU . 26.7 t -67.4 -58.92 3.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.974 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -53.84 -44.33 70.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.153 . . . . 0.0 110.956 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.429 ' C ' ' N ' ' A' ' 103' ' ' LYS . 9.4 m-85 -69.79 -30.06 67.51 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 111.062 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -40.7 -30.13 0.11 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.524 1.14 . . . . 0.0 109.344 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . 0.429 ' N ' ' C ' ' A' ' 101' ' ' PHE . 1.5 mttm -41.51 -33.76 0.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . 0.416 ' CB ' HD11 ' A' ' 106' ' ' ILE . 2.9 m-70 -101.28 -40.28 7.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.6 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 95.41 18.89 31.73 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.514 1.134 . . . . 0.0 110.951 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . 0.428 ' C ' ' N ' ' A' ' 108' ' ' LYS . 0.0 OUTLIER -70.89 65.36 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.477 0.751 . . . . 0.0 109.284 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 110' ' ' ALA . 0.7 OUTLIER -39.83 -29.71 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.325 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.428 ' N ' ' C ' ' A' ' 106' ' ' ILE . 6.6 tppt? -46.66 -48.72 19.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.095 . . . . 0.0 109.329 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -51.17 -32.72 12.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.268 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -61.83 -46.12 90.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.24 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 16.3 tt0 -67.73 -43.92 78.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 110.311 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 2.1 mm-40 -59.52 -35.37 74.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 110.281 -179.927 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 2.6 t -69.59 -50.23 52.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 0.0 109.246 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.58 -41.1 63.32 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 110.958 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 12.2 mmtt -75.24 -32.33 61.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.246 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . 0.558 ' HB3' ' CZ ' ' A' ' 132' ' ' PHE . . . -64.83 -53.12 51.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.127 . . . . 0.0 109.275 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . 0.412 ' O ' ' N ' ' A' ' 119' ' ' ASN . 2.9 t70 -47.43 -57.83 4.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.422 1.076 . . . . 0.0 109.282 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 70.32 -60.96 0.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 109.262 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . 0.412 ' N ' ' O ' ' A' ' 117' ' ' ASP . 11.5 m120 -44.63 -41.59 6.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 83.72 70.66 1.34 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . 0.416 ' OD1' ' N ' ' A' ' 123' ' ' TYR . 0.8 OUTLIER -139.34 -47.45 0.47 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.569 0.805 . . . . 0.0 109.341 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 103.07 40.29 2.48 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.517 1.136 . . . . 0.0 111.007 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.416 ' N ' ' OD1' ' A' ' 121' ' ' ASP . 25.8 t80 -160.16 120.3 2.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 0.793 . . . . 0.0 111.031 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 18.2 tt -119.97 164.37 16.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 109.268 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -122.54 -173.85 2.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.493 1.12 . . . . 0.0 110.393 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 1.3 tp -75.75 -60.11 2.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.257 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -52.9 -39.79 63.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 44.8 tt0 -65.31 -30.59 71.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 0.0 110.297 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.41 -38.68 63.02 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.444 1.09 . . . . 0.0 110.981 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -65.22 -54.63 26.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.256 -179.908 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -61.87 -38.58 88.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.575 1.172 . . . . 0.0 110.275 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . 0.558 ' CZ ' ' HB3' ' A' ' 116' ' ' ALA . 22.7 t80 -52.82 -37.9 60.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 110.988 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 47.1 t -51.07 -32.46 22.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.947 -179.902 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 18.8 tp . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 109.334 179.993 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.522 0.201 . . . . 0.0 111.012 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -49.57 -31.79 11.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -57.97 -31.98 67.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 110.219 -179.932 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -66.02 -33.53 76.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.435 1.084 . . . . 0.0 109.277 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -63.37 -60.09 3.84 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.584 1.178 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.703 ' CE2' ' CE1' ' A' ' 58' ' ' PHE . 0.1 OUTLIER -41.42 -34.26 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.125 . . . . 0.0 111.091 179.925 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.401 ' O ' ' CB ' ' A' ' 10' ' ' ASP . 0.5 OUTLIER -74.13 -57.36 4.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.418 1.074 . . . . 0.0 109.304 179.928 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 17.0 tt0 -49.26 -57.6 6.51 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.562 1.164 . . . . 0.0 110.35 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.402 ' O ' ' N ' ' A' ' 11' ' ' VAL . 7.2 mt -46.65 -30.54 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.401 ' CB ' ' O ' ' A' ' 7' ' ' LYS . 8.1 t0 -69.4 68.86 0.23 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.161 . . . . 0.0 109.304 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.402 ' N ' ' O ' ' A' ' 9' ' ' ILE . 69.7 t -53.49 -27.95 15.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.559 1.162 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.0 m120 -44.58 -44.18 8.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 90.39 31.83 10.14 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.409 1.068 . . . . 0.0 111.006 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.432 ' OD1' ' N ' ' A' ' 15' ' ' GLY . 2.7 p30 -115.29 -38.38 3.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 0.734 . . . . 0.0 109.277 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . 0.432 ' N ' ' OD1' ' A' ' 14' ' ' ASP . . . 80.72 61.98 2.09 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.488 1.118 . . . . 0.0 111.017 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -142.42 167.65 21.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 0.784 . . . . 0.0 109.298 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.561 HG22 ' CE1' ' A' ' 6' ' ' PHE . 85.6 t -120.38 167.43 13.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.357 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' SER . . . . . 0.433 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 25.1 p -156.29 176.69 12.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.964 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.792 ' CE1' ' CD1' ' A' ' 42' ' ' PHE . 14.6 m-85 -58.08 -43.59 87.12 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.423 1.077 . . . . 0.0 110.947 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.488 ' O ' ' CB ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -76.15 -31.51 58.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.339 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.42 ' N ' ' HG3' ' A' ' 20' ' ' GLU . 1.7 mt-10 -71.09 -43.33 67.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.562 1.164 . . . . 0.0 110.315 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.47 ' CG2' HD13 ' A' ' 38' ' ' LEU . 9.0 p -70.31 -47.33 67.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.444 ' HA ' ' CG2' ' A' ' 26' ' ' VAL . 0.0 OUTLIER -65.22 -30.83 71.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.488 ' CB ' ' O ' ' A' ' 20' ' ' GLU . . . -67.05 -54.88 17.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.436 1.085 . . . . 0.0 109.342 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -53.07 -56.71 14.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 110.944 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . 0.482 ' O ' ' CG ' ' A' ' 30' ' ' ARG . 35.9 m -56.33 -54.16 31.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 109.352 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 92.7 p -52.82 -29.85 30.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 110.061 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -58.53 -43.08 89.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.115 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -115.98 26.29 10.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.578 1.174 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.482 ' CG ' ' O ' ' A' ' 26' ' ' VAL . 59.3 mmt-85 -140.21 -171.39 3.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.362 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.524 ' O ' ' N ' ' A' ' 33' ' ' LYS . . . -94.82 106.29 18.27 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.456 ' C ' ' O ' ' A' ' 31' ' ' ALA . 9.3 mt -36.12 95.09 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.545 1.153 . . . . 0.0 109.29 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.524 ' N ' ' O ' ' A' ' 31' ' ' ALA . 14.6 tttt 167.76 -31.43 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.446 ' O ' ' N ' ' A' ' 36' ' ' GLN . 16.5 t-20 -44.83 -28.74 0.68 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.4 ' HG3' ' N ' ' A' ' 36' ' ' GLN . 0.0 OUTLIER -38.34 -30.6 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.319 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.446 ' N ' ' O ' ' A' ' 34' ' ' ASN . 57.3 tt0 -66.1 -60.9 2.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.35 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.35 -54.33 30.41 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.481 ' C ' ' CD1' ' A' ' 38' ' ' LEU . 0.4 OUTLIER -42.18 -60.67 1.38 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 109.328 -179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 64.7 mt-30 -50.98 -48.78 61.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 1.078 . . . . 0.0 110.273 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -45.92 -60.17 2.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 4.3 mt -57.66 -55.6 20.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.566 1.166 . . . . 0.0 109.295 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . 0.792 ' CD1' ' CE1' ' A' ' 19' ' ' TYR . 14.6 t80 -39.17 -60.54 0.88 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 111.003 179.914 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 33.0 tttt -53.03 -46.03 68.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.65 -60.23 3.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.154 . . . . 0.0 110.002 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.458 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.3 tt -61.48 -47.11 94.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 109.329 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . 0.427 ' N ' HG21 ' A' ' 45' ' ' ILE . 26.5 t70 -46.54 95.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.355 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -87.05 -11.05 51.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.236 -179.9 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -81.62 -48.75 11.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 89.98 18.21 51.38 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.49 1.119 . . . . 0.0 111.017 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . 0.442 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 4.8 p-10 -81.98 -34.29 29.77 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 0.741 . . . . 0.0 109.308 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . 0.577 ' HA2' ' CE2' ' A' ' 19' ' ' TYR . . . 104.12 -12.59 52.29 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.44 1.087 . . . . 0.0 111.067 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . 0.412 ' O ' ' ND2' ' A' ' 50' ' ' ASN . 7.1 mp0 -120.23 173.34 7.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.407 0.71 . . . . 0.0 110.306 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . 0.433 ' CG2' ' CD ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -146.88 -171.8 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 109.346 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -130.32 -176.95 4.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 79.1 mt-30 -56.45 -53.52 56.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 4.2 m-20 -59.44 -57.78 11.46 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.107 . . . . 0.0 109.313 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.433 ' CD ' ' CG2' ' A' ' 53' ' ' ILE . 1.7 tt0 -50.22 -38.9 42.68 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.543 1.152 . . . . 0.0 110.262 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.703 ' CE1' ' CE2' ' A' ' 6' ' ' PHE . 1.9 t80 -65.17 -46.65 79.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 0.0 111.003 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.87 -49.53 68.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.352 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.75 -41.85 97.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.601 1.188 . . . . 0.0 109.261 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 4.9 t80 -58.13 -40.15 80.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 110.98 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 85.3 t80 -73.38 -51.07 18.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.133 . . . . 0.0 111.047 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 117.73 109.22 2.48 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.557 1.16 . . . . 0.0 110.976 179.944 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 4.0 m -52.95 -57.64 9.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 0.761 . . . . 0.0 109.978 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.437 ' O ' ' CG2' ' A' ' 65' ' ' ILE . 6.1 mt -134.46 51.43 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.554 1.159 . . . . 0.0 109.23 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.95 141.03 58.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.112 . . . . 0.0 110.259 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.65 -173.48 0.08 OUTLIER Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.47 1.106 . . . . 0.0 111.03 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -63.07 -177.97 0.2 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 0.79 . . . . 0.0 110.337 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -158.83 166.77 31.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 0.0 109.366 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 4.0 pp -62.1 -41.33 98.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.466 ' O ' ' CG ' ' A' ' 74' ' ' LYS . 94.6 p -75.03 -31.37 61.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.981 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -51.5 -29.67 17.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 109.294 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 -60.83 -44.57 96.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.1 . . . . 0.0 109.347 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . 0.466 ' CG ' ' O ' ' A' ' 71' ' ' SER . 0.1 OUTLIER -74.56 -29.58 61.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.282 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.475 ' O ' ' CG2' ' A' ' 79' ' ' VAL . 8.2 mm -64.74 -46.6 91.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.441 1.088 . . . . 0.0 109.354 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -68.16 -37.58 87.1 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.533 1.145 . . . . 0.0 110.962 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.8 mp -60.07 -44.24 94.89 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 0.776 . . . . 0.0 109.332 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 15.7 ptmt -73.93 -32.75 63.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . 0.475 ' CG2' ' O ' ' A' ' 75' ' ' ILE . 22.3 t -56.96 -50.42 76.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.89 -53.47 26.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.585 1.178 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.4 ' OH ' ' CE1' ' A' ' 129' ' ' PHE . 0.5 OUTLIER -45.55 -36.94 4.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.475 1.109 . . . . 0.0 110.994 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.74 -49.17 21.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 109.358 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.73 -50.71 24.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.453 1.096 . . . . 0.0 109.228 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' MET . . . . . 0.457 ' CE ' ' HB3' ' A' ' 96' ' ' GLU . 0.9 OUTLIER -44.7 -51.03 9.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.968 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -63.47 87.85 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 2.5 p -92.05 21.62 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -114.24 -50.27 2.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 115.55 63.05 0.37 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.572 1.17 . . . . 0.0 111.056 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -123.26 -53.34 1.82 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 0.774 . . . . 0.0 109.247 -179.933 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 95.73 34.77 5.87 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.95 158.81 44.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 0.771 . . . . 0.0 109.279 -179.944 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 3.2 mt -127.98 167.44 16.66 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.477 1.111 . . . . 0.0 109.266 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 31.6 p -143.34 -177.46 5.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 110.403 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . 0.478 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.9 OUTLIER -74.59 -30.38 61.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.261 -179.954 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -75.01 -56.36 4.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 110.328 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.457 ' HB3' ' CE ' ' A' ' 84' ' ' MET . 86.7 mt-10 -54.44 -47.43 72.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 110.248 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . 0.43 HG22 ' CD2' ' A' ' 101' ' ' PHE . 0.7 OUTLIER -67.32 -38.64 81.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 109.322 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 98' ' ' THR . . . . . 0.478 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 0.9 OUTLIER -51.74 -53.08 43.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.553 1.158 . . . . 0.0 110.357 -179.938 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.79 -53.8 10.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.994 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 25.4 t80 -40.17 -50.65 2.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.135 . . . . 0.0 111.009 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.474 ' CE2' HG13 ' A' ' 109' ' ' VAL . 10.3 m-85 -75.2 -38.56 60.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 8.9 ttpp -46.31 -41.3 13.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.274 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.27 -30.49 0.51 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.148 . . . . 0.0 109.281 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -90.55 -49.79 6.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.569 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.32 -21.85 4.51 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.501 1.126 . . . . 0.0 110.953 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . 0.406 ' CG2' ' O ' ' A' ' 106' ' ' ILE . 17.8 tt -71.0 71.38 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.54 0.788 . . . . 0.0 109.307 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.427 ' O ' ' N ' ' A' ' 110' ' ' ALA . 1.5 mt-10 -70.01 -29.79 66.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.221 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -44.59 -31.47 1.15 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.439 1.087 . . . . 0.0 109.365 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . 0.474 HG13 ' CE2' ' A' ' 101' ' ' PHE . 1.6 t -53.97 -42.19 52.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.303 179.933 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -57.66 -35.36 70.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.451 1.094 . . . . 0.0 109.25 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 12.0 tt0 -72.12 -42.92 65.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 110.345 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.08 -38.97 93.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.303 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 47.1 t -69.98 -41.25 79.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 8.7 tmm? -58.94 -42.6 90.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 110.944 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 22.3 mmtt -75.06 -30.7 61.07 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.514 1.134 . . . . 0.0 109.349 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.14 -45.62 73.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.558 1.161 . . . . 0.0 109.323 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -41.39 -55.1 2.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.34 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 72.29 -59.86 0.55 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 109.209 179.87 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . 0.43 ' CB ' ' OD2' ' A' ' 121' ' ' ASP . 16.7 m120 -41.58 -51.41 3.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.24 -179.913 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 121' ' ' ASP . . . 117.07 -33.4 5.05 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.453 1.096 . . . . 0.0 110.953 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . 0.43 ' OD2' ' CB ' ' A' ' 119' ' ' ASN . 0.0 OUTLIER -40.08 -57.09 1.74 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.501 0.766 . . . . 0.0 109.282 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 100.64 33.72 4.96 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.516 1.135 . . . . 0.0 110.986 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 39.2 m-85 -135.08 166.46 23.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 0.794 . . . . 0.0 111.0 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -158.67 167.48 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 70.8 p -137.61 -173.5 3.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.444 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . 0.423 ' N ' HD21 ' A' ' 126' ' ' LEU . 4.2 mm? -74.75 -37.98 62.35 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 109.287 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -72.24 -49.84 31.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.243 -179.928 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . 0.484 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 40.9 tt0 -61.17 -35.89 78.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.438 1.086 . . . . 0.0 110.369 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . 0.4 ' CE1' ' OH ' ' A' ' 81' ' ' TYR . 59.9 t80 -75.2 -33.99 61.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.395 1.059 . . . . 0.0 110.992 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -66.27 -50.47 63.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.276 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 25.9 tt0 -71.71 -41.76 68.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 110.364 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . 0.484 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 9.6 t80 -46.36 -53.94 9.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.145 . . . . 0.0 111.038 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 9.5 m -46.64 -40.94 13.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.09 . . . . 0.0 110.02 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.57 1.169 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.1 mtm . . . . . 0 N--CA 1.453 -0.303 0 CA-C-O 120.565 0.221 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -47.75 -48.41 29.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.266 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -41.69 -37.74 1.25 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 110.289 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -53.49 -54.0 43.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.436 ' O ' ' N ' ' A' ' 8' ' ' GLU . 0.1 OUTLIER -40.74 -60.0 1.26 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.744 ' CE1' ' CD1' ' A' ' 58' ' ' PHE . 23.0 t80 -46.31 -35.81 5.68 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -75.28 -33.82 61.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.302 179.967 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . 0.436 ' N ' ' O ' ' A' ' 5' ' ' LEU . 8.2 tt0 -62.11 -60.04 4.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 110.29 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 6.2 tp -44.92 -31.1 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.58 1.175 . . . . 0.0 109.345 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -74.0 74.08 1.68 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 109.323 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 72.3 t -58.02 -36.68 57.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 109.264 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 9.1 m120 -55.28 -47.61 75.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 109.344 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 90.89 56.7 1.69 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.514 1.134 . . . . 0.0 111.015 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -115.2 -44.42 3.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 0.744 . . . . 0.0 109.354 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 111.64 15.81 9.92 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.482 1.114 . . . . 0.0 110.945 179.924 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -139.46 154.23 47.7 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 0.746 . . . . 0.0 109.294 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.517 HG23 ' CZ ' ' A' ' 6' ' ' PHE . 12.8 m -120.54 -169.37 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 0.0 109.353 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 17.7 p -141.12 171.33 14.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.559 1.162 . . . . 0.0 109.946 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.646 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 44.7 p90 -54.43 -45.65 73.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.113 . . . . 0.0 111.004 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.646 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 4.5 pt-20 -69.17 -37.61 78.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.319 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -67.34 -33.55 75.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 110.326 179.93 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.468 ' CG1' ' CD2' ' A' ' 38' ' ' LEU . 14.1 t -68.83 -50.84 50.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.483 ' O ' ' CB ' ' A' ' 27' ' ' SER . 2.9 mtpm? -58.51 -40.17 82.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 28' ' ' LYS . . . -69.14 -41.03 77.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 47.6 t80 -54.65 -59.04 5.25 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.491 1.119 . . . . 0.0 110.981 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . 0.491 ' CG1' ' N ' ' A' ' 27' ' ' SER . 0.9 OUTLIER -66.57 -48.92 78.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 109.29 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.491 ' N ' ' CG1' ' A' ' 26' ' ' VAL . 65.6 m -54.04 -38.84 65.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 109.964 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 24' ' ' ALA . 0.5 OUTLIER -49.58 -39.36 34.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 109.238 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.36 25.14 10.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.434 ' N ' ' O ' ' A' ' 26' ' ' VAL . 1.8 mmt180 -150.31 -171.89 4.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 110.323 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.401 ' C ' ' N ' ' A' ' 33' ' ' LYS . . . -80.51 112.23 17.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -41.26 -30.91 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.439 1.087 . . . . 0.0 109.256 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.401 ' N ' ' C ' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -50.66 -29.37 10.92 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 109.273 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.402 ' O ' ' C ' ' A' ' 35' ' ' GLU . 5.1 t-20 -53.58 -29.72 38.79 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.418 ' OE2' ' CB ' ' A' ' 23' ' ' LYS . 1.6 mt-10 -38.33 -39.27 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 110.292 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 30.0 tp60 -72.67 -61.33 1.84 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.487 1.117 . . . . 0.0 110.352 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -49.38 -61.03 2.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.243 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.468 ' CD2' ' CG1' ' A' ' 22' ' ' VAL . 11.6 tp -48.71 -60.76 2.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 31.8 tt0 -40.05 -40.91 1.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.158 . . . . 0.0 110.289 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 4.6 tt -64.93 -50.89 64.7 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.572 1.17 . . . . 0.0 109.311 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.405 ' N ' ' O ' ' A' ' 38' ' ' LEU . 56.2 mt -58.8 -60.7 2.0 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . 0.567 ' CE2' HD11 ' A' ' 53' ' ' ILE . 43.8 t80 -41.41 -60.0 1.41 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 111.032 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 54.8 tttt -50.73 -52.07 43.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.6 -39.46 61.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.953 -179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 76.7 mt -71.8 -52.82 23.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 109.338 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -45.7 102.74 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.432 1.082 . . . . 0.0 109.285 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -92.58 -52.39 4.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.309 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -59.17 -52.5 65.45 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.118 . . . . 0.0 109.329 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 112.32 14.31 10.89 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.454 1.096 . . . . 0.0 110.982 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 5.0 p30 -64.44 -30.04 71.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 0.773 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 73.57 30.15 62.57 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.534 1.146 . . . . 0.0 110.963 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -138.73 179.2 6.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 0.757 . . . . 0.0 110.295 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . 0.567 HD11 ' CE2' ' A' ' 42' ' ' PHE . 60.5 mt -147.83 156.49 9.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.265 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . 0.416 ' N ' HG22 ' A' ' 53' ' ' ILE . 1.1 p30 -125.6 -176.24 3.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.155 . . . . 0.0 109.39 179.914 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.409 ' CG ' ' N ' ' A' ' 56' ' ' ASN . 14.5 pt20 -59.87 -49.25 78.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . 0.409 ' N ' ' CG ' ' A' ' 55' ' ' GLN . 62.6 t30 -62.07 -60.36 3.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.416 1.072 . . . . 0.0 109.302 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -52.13 -30.68 27.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.575 1.172 . . . . 0.0 110.341 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.744 ' CD1' ' CE1' ' A' ' 6' ' ' PHE . 26.1 t80 -73.77 -37.7 64.91 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 0.0 110.953 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -63.57 -46.59 85.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.248 -179.903 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.1 -40.93 67.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.573 1.171 . . . . 0.0 109.221 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 11.9 t80 -57.03 -45.89 82.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -45.86 -35.8 4.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.558 1.161 . . . . 0.0 111.038 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -63.31 -66.08 2.74 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.532 1.145 . . . . 0.0 111.016 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 3.6 m -70.77 59.51 0.22 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 0.791 . . . . 0.0 110.019 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 15.4 tt -84.61 -10.56 11.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.455 1.097 . . . . 0.0 109.274 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -106.56 143.69 34.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.161 . . . . 0.0 110.353 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -124.42 -119.32 2.41 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.501 1.126 . . . . 0.0 111.028 -179.921 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -138.17 172.59 12.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 0.747 . . . . 0.0 110.269 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -127.01 157.78 38.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -86.58 99.68 11.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 109.352 179.901 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.444 ' O ' ' N ' ' A' ' 74' ' ' LYS . 0.4 OUTLIER -67.45 -46.96 71.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.977 -179.96 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -45.26 -29.79 1.08 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -62.14 -44.77 95.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.125 . . . . 0.0 109.215 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . 0.452 ' HG3' ' N ' ' A' ' 75' ' ' ILE . 0.2 OUTLIER -73.65 -28.95 62.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 109.317 -179.951 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.452 ' N ' ' HG3' ' A' ' 74' ' ' LYS . 63.3 mt -63.12 -45.22 99.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -56.05 -56.56 23.47 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.498 1.124 . . . . 0.0 111.035 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.4 mp -56.29 -58.18 9.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 0.774 . . . . 0.0 109.25 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 33.7 tttt -41.11 -59.45 1.49 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.273 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 55.6 t -45.73 -57.0 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.265 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -47.6 -49.91 25.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 11.7 t80 -58.64 -33.59 70.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.56 1.162 . . . . 0.0 110.991 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.495 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.6 OUTLIER -69.05 -39.76 78.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.582 1.176 . . . . 0.0 109.301 -179.944 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.12 -52.96 43.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -46.82 -51.97 15.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 110.97 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -73.37 59.33 0.58 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.119 . . . . 0.0 109.249 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 7.9 p -82.92 -20.14 9.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.435 1.084 . . . . 0.0 109.356 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -69.96 -49.48 51.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.272 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 113.08 66.48 0.48 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.532 1.145 . . . . 0.0 110.996 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -116.61 -51.75 2.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 0.758 . . . . 0.0 109.275 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 102.41 -25.06 28.95 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.404 1.065 . . . . 0.0 110.96 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 2.0 mttt -119.99 164.97 15.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 0.751 . . . . 0.0 109.285 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -131.84 172.23 12.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 109.339 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 26.1 p -139.3 170.02 16.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.423 179.91 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.99 -29.78 68.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.233 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -74.21 -51.83 14.26 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 110.298 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 63.5 tt0 -54.57 -45.74 73.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 110.326 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -69.57 -43.13 80.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.414 1.071 . . . . 0.0 109.271 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.3 m -52.17 -53.71 39.68 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.456 1.098 . . . . 0.0 110.391 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 66.4 m -67.72 -55.71 12.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 110.051 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 4.5 t80 -40.47 -47.97 2.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.997 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.521 ' CD2' HG13 ' A' ' 109' ' ' VAL . 4.7 m-85 -75.0 -38.36 61.6 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.598 1.186 . . . . 0.0 110.951 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.0 -40.54 22.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 5.1 mttm -52.04 -31.43 29.93 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -84.38 -53.59 5.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.623 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 136.58 -23.7 3.24 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.53 1.144 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . . . . . . . . . 3.0 tt -69.41 76.18 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.473 0.749 . . . . 0.0 109.256 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.462 ' O ' ' CB ' ' A' ' 110' ' ' ALA . 31.1 mt-10 -74.88 -29.71 61.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 110.262 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.462 ' O ' ' N ' ' A' ' 111' ' ' GLU . 8.2 mtmt -45.41 -55.89 5.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . 0.521 HG13 ' CD2' ' A' ' 101' ' ' PHE . 7.8 p -46.68 -31.61 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . 0.462 ' CB ' ' O ' ' A' ' 107' ' ' GLU . . . -66.18 -41.2 90.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.461 1.101 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.462 ' N ' ' O ' ' A' ' 108' ' ' LYS . 1.9 tt0 -72.72 -43.59 62.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.87 -41.51 87.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.313 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 49.9 t -69.22 -44.67 80.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.355 179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 3.4 mtm -52.49 -45.5 66.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.552 1.158 . . . . 0.0 111.019 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 1.4 mttt -75.22 -31.07 60.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -60.45 -56.08 25.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 109.278 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 24.1 t0 -93.11 88.07 5.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.335 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -119.85 36.99 4.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 2.3 p30 -100.55 30.74 3.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.16 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 77.31 -55.21 3.63 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.43 1.082 . . . . 0.0 111.039 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -40.39 -61.12 0.96 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.428 0.722 . . . . 0.0 109.233 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 74.79 23.85 73.83 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.548 1.155 . . . . 0.0 110.992 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 8.7 m-85 -133.36 155.9 48.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 0.752 . . . . 0.0 111.028 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . 0.411 ' C ' ' CG2' ' A' ' 125' ' ' THR . 49.7 pt -120.41 176.62 3.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 0.0 109.281 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 125' ' ' THR . . . . . 0.449 ' O ' ' CB ' ' A' ' 129' ' ' PHE . 21.3 p -148.75 -162.78 1.63 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 110.367 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 5.8 mt -75.37 -54.8 6.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.344 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -69.05 -49.49 57.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.344 179.917 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 17.0 tt0 -52.94 -41.38 64.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 110.273 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . 0.449 ' CB ' ' O ' ' A' ' 125' ' ' THR . 87.0 t80 -75.09 -33.99 61.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 111.007 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 1.2 tt -61.34 -49.45 76.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -69.16 -41.88 76.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.544 1.152 . . . . 0.0 110.285 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -53.03 -37.91 61.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.448 1.092 . . . . 0.0 111.098 179.908 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 18.7 m -51.91 -34.75 42.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.13 . . . . 0.0 109.995 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 CA-C-O 120.45 0.167 . . . . 0.0 111.074 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -41.43 -54.33 3.12 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 -58.08 -43.71 87.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 110.331 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.34 -33.18 73.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.305 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 11.8 mt -74.0 -41.65 61.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.254 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.598 ' CE2' ' CG2' ' A' ' 17' ' ' VAL . 2.3 t80 -61.32 -46.49 90.07 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.537 1.148 . . . . 0.0 110.956 -179.915 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.08 -33.11 61.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.347 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -55.15 -59.86 4.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.58 1.175 . . . . 0.0 110.325 179.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -54.27 -32.4 23.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.277 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 56.9 t0 -78.99 72.52 5.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 74.6 t -56.15 -30.92 30.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.439 1.087 . . . . 0.0 109.296 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -53.15 -47.72 68.52 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.579 1.174 . . . . 0.0 109.269 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 86.41 38.81 8.09 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.484 1.115 . . . . 0.0 110.989 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.404 ' OD1' ' N ' ' A' ' 15' ' ' GLY . 0.7 OUTLIER -96.32 -47.01 6.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 0.798 . . . . 0.0 109.35 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . 0.404 ' N ' ' OD1' ' A' ' 14' ' ' ASP . . . 110.72 41.2 1.24 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.563 1.164 . . . . 0.0 110.963 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.4 ' CB ' ' O ' ' A' ' 53' ' ' ILE . . . -154.04 163.02 40.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 0.745 . . . . 0.0 109.3 179.934 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.598 ' CG2' ' CE2' ' A' ' 6' ' ' PHE . 7.4 t -122.09 157.52 26.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 109.223 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 9.9 p -125.21 173.62 8.65 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.521 1.138 . . . . 0.0 110.008 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.551 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 40.0 p90 -57.51 -43.7 84.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 110.995 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.551 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 2.1 mt-10 -75.14 -30.49 60.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.106 . . . . 0.0 110.324 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -74.76 -45.48 43.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.257 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.463 ' CG2' HD23 ' A' ' 38' ' ' LEU . 7.5 p -63.58 -45.62 97.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.5 ' O ' ' CB ' ' A' ' 27' ' ' SER . 0.0 OUTLIER -67.59 -36.27 80.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.282 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.422 ' CB ' ' O ' ' A' ' 20' ' ' GLU . . . -69.15 -29.17 67.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.646 1.216 . . . . 0.0 109.291 -179.926 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 22.2 t80 -72.8 -53.93 10.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 111.04 179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . 0.462 ' CG1' ' N ' ' A' ' 27' ' ' SER . 1.0 OUTLIER -69.47 -57.25 8.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.557 1.16 . . . . 0.0 109.292 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.5 ' CB ' ' O ' ' A' ' 23' ' ' LYS . 38.5 m -46.79 -30.79 2.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 110.018 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.19 -34.74 68.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 26' ' ' VAL . 5.6 tptt -121.03 19.58 11.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.259 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.1 mtt180 -149.08 -173.44 4.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.152 . . . . 0.0 110.304 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.459 ' C ' ' N ' ' A' ' 33' ' ' LYS . . . -84.04 113.18 20.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.351 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.411 ' HA ' ' OG ' ' A' ' 27' ' ' SER . 1.2 tt -40.05 -28.77 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.459 ' N ' ' C ' ' A' ' 31' ' ' ALA . 0.3 OUTLIER -49.38 -22.53 1.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 109.24 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.405 ' O ' ' C ' ' A' ' 35' ' ' GLU . 6.3 t-20 -61.91 -35.23 77.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.135 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.5 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 8.0 pt-20 -38.75 -35.2 0.18 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.436 1.085 . . . . 0.0 110.315 179.915 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 35.9 tt0 -65.33 -60.81 2.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 110.329 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 40' ' ' LEU . 0.4 OUTLIER -64.8 -60.96 2.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.401 1.063 . . . . 0.0 109.318 179.95 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.463 HD23 ' CG2' ' A' ' 22' ' ' VAL . 5.1 tt -40.61 -47.54 2.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.5 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 33.6 tt0 -60.8 -44.72 96.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 110.327 179.946 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.433 ' N ' ' O ' ' A' ' 37' ' ' LEU . 1.0 OUTLIER -54.64 -60.71 2.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 0.0 109.242 -179.917 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 1.5 tp -54.76 -51.19 54.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.548 1.155 . . . . 0.0 109.34 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . . . . . . . . . 44.5 t80 -42.67 -59.57 1.87 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.423 ' HG3' ' N ' ' A' ' 44' ' ' SER . 0.0 OUTLIER -60.5 -31.74 70.77 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.46 1.1 . . . . 0.0 109.24 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' SER . . . . . 0.423 ' N ' ' HG3' ' A' ' 43' ' ' LYS . 0.2 OUTLIER -61.38 -48.56 80.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.939 -179.921 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.453 ' O ' ' N ' ' A' ' 47' ' ' ALA . 21.7 mt -71.26 -57.13 8.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.26 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -40.63 97.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -80.12 -52.94 7.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 179.937 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . 0.448 ' CG ' ' ND2' ' A' ' 50' ' ' ASN . 0.5 OUTLIER -57.03 -59.35 5.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 116.26 15.91 6.89 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.552 1.158 . . . . 0.0 110.991 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . 0.448 ' ND2' ' CG ' ' A' ' 48' ' ' ASP . 4.3 p30 -63.86 -12.86 40.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 0.779 . . . . 0.0 109.268 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 64.36 17.87 62.39 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.509 1.131 . . . . 0.0 111.014 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -137.34 -175.07 3.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 110.286 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . 0.43 ' CD1' ' HB ' ' A' ' 17' ' ' VAL . 0.3 OUTLIER -158.68 -177.3 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -131.7 178.78 6.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.503 ' HA ' ' CE2' ' A' ' 6' ' ' PHE . 57.8 mt-30 -50.94 -53.09 35.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -62.73 -60.34 3.63 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.589 1.181 . . . . 0.0 109.32 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -47.11 -39.31 13.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 37.9 t80 -66.86 -45.26 78.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.991 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . 0.591 ' O ' ' CD1' ' A' ' 62' ' ' TYR . . . -56.6 -39.19 73.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.123 . . . . 0.0 109.27 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -75.19 -36.29 61.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.161 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . 0.452 ' C ' ' CD1' ' A' ' 61' ' ' PHE . 2.1 t80 -61.97 -30.6 71.03 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 111.017 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . 0.591 ' CD1' ' O ' ' A' ' 59' ' ' ALA . 0.9 OUTLIER -39.66 -29.79 0.06 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.986 179.981 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . 0.567 ' N ' ' CD1' ' A' ' 62' ' ' TYR . . . 62.39 100.76 0.01 OUTLIER Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.519 1.137 . . . . 0.0 111.018 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' SER . . . . . 0.551 ' HA ' ' CE2' ' A' ' 62' ' ' TYR . 1.2 t -46.78 -59.11 3.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 0.765 . . . . 0.0 109.996 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 2.6 tp -156.3 70.85 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.587 1.18 . . . . 0.0 109.278 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.1 tp-100 -39.1 -59.19 1.03 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 110.267 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -176.15 -161.19 24.84 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.523 1.139 . . . . 0.0 110.963 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 5.4 mt-30 -111.81 172.77 6.7 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.573 0.808 . . . . 0.0 110.285 -179.944 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -91.21 170.82 9.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.166 . . . . 0.0 109.326 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -169.81 -65.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.246 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 74' ' ' LYS . 64.4 m -44.82 -49.13 10.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.12 . . . . 0.0 110.03 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . 0.417 ' HA ' ' CG1' ' A' ' 75' ' ' ILE . 20.8 p-10 -43.13 -29.86 0.41 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . 0.404 ' N ' ' C ' ' A' ' 71' ' ' SER . 9.1 t70 -75.12 -47.81 26.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.278 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 71' ' ' SER . 40.7 mmtt -58.87 -57.22 14.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.437 1.085 . . . . 0.0 109.245 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.495 ' O ' ' CG2' ' A' ' 79' ' ' VAL . 7.1 pt -54.84 -29.76 21.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 109.303 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -71.79 -41.51 55.87 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.477 1.111 . . . . 0.0 111.007 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -67.11 -41.0 86.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 0.789 . . . . 0.0 109.285 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.405 ' HG3' ' N ' ' A' ' 79' ' ' VAL . 0.1 OUTLIER -72.9 -30.68 64.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.592 1.183 . . . . 0.0 109.348 179.96 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 75' ' ' ILE . 2.6 t -67.48 -49.12 74.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.226 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -63.0 -50.46 70.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.335 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 1.5 m-85 -53.29 -41.63 65.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.534 1.147 . . . . 0.0 111.036 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.402 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -69.83 -33.51 72.41 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 3.2 tp -69.97 -31.55 69.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.291 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 11.0 tpt -59.06 -55.67 32.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 110.981 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.8 p-10 -77.66 95.45 4.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 69.4 t -67.16 -27.67 40.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.396 1.06 . . . . 0.0 109.257 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -50.22 -43.75 52.95 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 96.3 106.52 2.28 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.543 1.152 . . . . 0.0 111.049 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . 0.408 ' OD1' ' N ' ' A' ' 90' ' ' GLY . 6.3 p30 -167.28 -43.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 109.329 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . 0.408 ' N ' ' OD1' ' A' ' 89' ' ' ASP . . . 90.79 9.77 63.84 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.54 1.15 . . . . 0.0 110.982 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 23.4 pttt -129.61 151.19 50.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 0.793 . . . . 0.0 109.347 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 5.4 mp -133.88 173.55 11.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 8.4 p -119.89 -179.92 4.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 110.393 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 37.4 tttt -70.56 -35.79 73.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 109.321 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -74.51 -43.59 55.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 110.266 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 31.3 tt0 -59.15 -54.11 50.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.569 1.168 . . . . 0.0 110.322 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . 0.408 ' O ' ' N ' ' A' ' 100' ' ' PHE . 2.3 t -61.27 -59.98 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 45.6 m -43.48 -36.26 1.94 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 110.402 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 5.6 t -73.12 -42.23 63.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.449 1.093 . . . . 0.0 109.988 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.408 ' N ' ' O ' ' A' ' 97' ' ' VAL . 10.5 t80 -61.9 -51.93 66.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 111.048 179.937 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.548 ' CE2' HG21 ' A' ' 109' ' ' VAL . 8.3 m-85 -70.72 -29.87 66.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.463 1.102 . . . . 0.0 111.008 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.34 -33.83 0.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.83 -41.39 11.03 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.474 1.109 . . . . 0.0 109.34 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -87.34 -40.11 14.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.616 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 91.5 23.19 29.45 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.497 1.123 . . . . 0.0 110.98 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -80.92 79.43 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 0.743 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 110' ' ' ALA . 13.9 pt-20 -48.0 -29.82 3.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.567 1.167 . . . . 0.0 110.263 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.3 -51.52 6.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . 0.548 HG21 ' CE2' ' A' ' 101' ' ' PHE . 0.8 OUTLIER -58.42 -38.49 70.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.531 1.144 . . . . 0.0 109.329 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -55.84 -41.2 73.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.264 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -72.94 -38.28 66.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.153 . . . . 0.0 110.258 -179.919 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 5.6 mt-30 -59.65 -45.63 91.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 110.359 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 12.2 p -69.4 -42.18 81.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.243 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.09 -48.53 61.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 110.967 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 3.4 tttp -75.08 -31.17 61.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 109.339 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -51.26 -49.88 60.32 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.425 1.078 . . . . 0.0 109.304 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -76.98 79.13 3.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -78.07 -36.84 47.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.274 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 19.1 m120 -47.34 -51.76 18.47 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 0.0 109.296 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 103.09 62.02 0.7 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.387 1.054 . . . . 0.0 111.012 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -130.55 -55.95 1.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 0.753 . . . . 0.0 109.303 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 117.05 35.63 1.11 Allowed Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.462 1.101 . . . . 0.0 111.014 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 89.1 m-85 -147.52 159.78 43.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.577 0.81 . . . . 0.0 110.974 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 10.2 tt -152.54 165.29 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.088 . . . . 0.0 109.364 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 11.3 p -138.26 -175.91 4.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.389 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -39.92 60.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.444 1.09 . . . . 0.0 109.3 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 33.8 mt-10 -66.37 -43.81 84.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 110.271 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 35.0 tt0 -64.15 -32.12 73.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.466 1.104 . . . . 0.0 110.287 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 11.0 t80 -69.39 -56.38 7.64 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.487 1.117 . . . . 0.0 110.962 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . 0.48 ' C ' ' CD1' ' A' ' 130' ' ' LEU . 1.6 tm? -56.22 -59.84 4.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.937 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . 0.422 ' N ' HD13 ' A' ' 130' ' ' LEU . 9.8 mt-10 -48.52 -50.29 32.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 110.33 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 37.0 t80 -54.26 -35.37 62.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.387 1.054 . . . . 0.0 110.996 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 22.7 t -65.31 -30.04 70.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.968 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 4.7 tp . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 -179.976 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.9 tpt . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.533 0.206 . . . . 0.0 110.968 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.443 ' O ' ' N ' ' A' ' 5' ' ' LEU . . . -44.15 -46.63 8.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 -44.39 -31.98 1.21 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 110.339 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.452 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -75.26 -42.97 53.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.433 1.083 . . . . 0.0 109.3 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.443 ' N ' ' O ' ' A' ' 2' ' ' ALA . 0.7 OUTLIER -41.98 -60.0 1.55 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.143 . . . . 0.0 109.348 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.576 ' CE2' ' HB ' ' A' ' 17' ' ' VAL . 1.4 t80 -47.04 -32.49 4.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.98 179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -76.01 -41.04 52.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 109.277 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.0 tt0 -64.1 -60.38 3.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.283 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 3.5 tp -42.37 -29.83 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.437 1.086 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 18.2 t0 -81.79 63.82 6.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.38 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.406 ' O ' ' C ' ' A' ' 12' ' ' ASN . 66.1 t -43.29 -46.25 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.13 . . . . 0.0 109.348 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . 0.406 ' C ' ' O ' ' A' ' 11' ' ' VAL . 15.8 m120 -39.7 -45.6 1.72 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 109.337 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 81.46 46.56 6.82 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.47 1.106 . . . . 0.0 111.009 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -103.75 -27.99 11.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 0.772 . . . . 0.0 109.315 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 99.03 5.0 56.51 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.598 1.186 . . . . 0.0 111.033 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -123.42 159.13 29.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 0.777 . . . . 0.0 109.279 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.609 ' CG1' ' CD1' ' A' ' 53' ' ' ILE . 1.7 p -120.29 -170.76 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.333 179.895 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' SER . . . . . 0.419 ' N ' HG12 ' A' ' 17' ' ' VAL . 7.9 p -151.62 169.71 21.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.583 1.177 . . . . 0.0 109.991 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.594 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 5.5 p90 -58.68 -43.94 90.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.971 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.594 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 5.5 tt0 -64.51 -43.09 95.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.236 -179.938 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.6 mt-10 -64.13 -32.06 73.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 110.292 -179.951 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.48 ' CG1' HD12 ' A' ' 38' ' ' LEU . 55.7 t -66.38 -58.8 5.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.402 ' CE ' ' HG3' ' A' ' 20' ' ' GLU . 0.2 OUTLIER -54.98 -35.33 64.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.243 -179.929 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -68.82 -40.04 79.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 14.6 t80 -56.8 -53.42 58.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 110.983 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . 0.443 HG11 ' N ' ' A' ' 27' ' ' SER . 7.4 p -62.8 -38.52 81.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.475 1.109 . . . . 0.0 109.309 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.443 ' C ' ' N ' ' A' ' 29' ' ' LYS . 0.0 OUTLIER -55.55 -29.32 58.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.994 179.962 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 18.1 pttm -42.58 -27.64 0.18 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 0.0 109.274 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.443 ' N ' ' C ' ' A' ' 27' ' ' SER . 11.7 ttmt -72.79 -92.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.459 ' O ' ' N ' ' A' ' 32' ' ' ILE . 4.5 mmt180 -156.06 -66.64 0.11 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.398 1.061 . . . . 0.0 110.329 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.429 ' O ' ' OD1' ' A' ' 34' ' ' ASN . . . -54.75 89.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.459 ' N ' ' O ' ' A' ' 30' ' ' ARG . 1.5 pt -88.89 26.97 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.436 1.085 . . . . 0.0 109.364 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.6 ttmt -95.56 -15.02 23.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.582 HD21 ' N ' ' A' ' 35' ' ' GLU . 0.4 OUTLIER -56.64 -28.59 60.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.582 ' N ' HD21 ' A' ' 34' ' ' ASN . 0.0 OUTLIER -37.19 -37.55 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -67.4 -61.93 1.67 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 110.294 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -61.26 -61.59 2.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.48 HD12 ' CG1' ' A' ' 22' ' ' VAL . 2.3 tm? -40.43 -57.33 1.82 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.342 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.444 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 1.6 tp60 -47.19 -52.78 14.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 110.287 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.27 -60.73 3.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.278 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 44.2 mt -43.69 -61.11 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . 0.568 ' CE2' ' HA ' ' A' ' 19' ' ' TYR . 40.3 t80 -40.85 -60.16 1.24 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.436 1.085 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.91 -46.82 11.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.244 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 50.0 m -61.92 -60.3 3.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.996 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.406 ' O ' ' N ' ' A' ' 47' ' ' ALA . 17.2 mm -52.45 -60.06 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.509 1.13 . . . . 0.0 109.315 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -42.11 99.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -88.88 -26.32 21.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 109.247 -179.937 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.2 t0 -71.63 -34.19 69.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.347 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 73.4 12.59 80.08 Favored Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.543 1.152 . . . . 0.0 110.998 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . 0.443 ' N ' ' OD1' ' A' ' 50' ' ' ASN . 7.8 p-10 -75.76 -12.2 60.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 0.769 . . . . 0.0 109.323 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 84.03 -12.96 51.97 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.554 1.159 . . . . 0.0 111.012 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -120.33 163.18 18.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 0.744 . . . . 0.0 110.273 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . 0.609 ' CD1' ' CG1' ' A' ' 17' ' ' VAL . 0.5 OUTLIER -141.91 -178.54 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.236 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -123.82 -176.15 3.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.255 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 26.9 pt20 -60.57 -38.19 83.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 110.341 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -60.29 -60.41 3.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.305 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 33.7 mt-10 -51.29 -37.71 48.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.465 1.103 . . . . 0.0 110.256 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 19.8 t80 -66.57 -41.07 89.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 111.055 179.928 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.2 -43.38 92.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.356 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.5 mtpp -75.51 -30.76 59.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.367 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 69.0 t80 -61.3 -46.66 89.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.552 1.157 . . . . 0.0 111.077 179.932 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 16.3 t80 -48.15 -34.05 9.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 110.987 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -70.01 -51.71 22.32 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.497 1.123 . . . . 0.0 111.046 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.27 57.37 1.87 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.425 0.721 . . . . 0.0 109.989 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.3 tt -91.61 -27.82 4.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 109.269 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 67.6 mt-30 -60.98 151.55 30.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.553 1.158 . . . . 0.0 110.286 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -114.06 -131.35 5.24 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.49 1.119 . . . . 0.0 110.99 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 15.9 pt20 -137.64 177.3 7.98 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.475 0.75 . . . . 0.0 110.274 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -103.17 176.41 5.16 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.475 1.11 . . . . 0.0 109.274 -179.931 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 3.1 mp -97.61 47.97 1.02 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.435 1.085 . . . . 0.0 109.259 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 48.4 p -70.47 -32.37 69.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.979 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 48.2 m-20 -55.68 -29.82 60.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -60.39 -57.63 11.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.403 1.064 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 2.2 pttp -63.25 -33.62 75.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 7.1 mm -58.69 -54.41 33.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.444 1.09 . . . . 0.0 109.296 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -48.86 -55.86 10.81 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.505 1.128 . . . . 0.0 111.015 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.3 tp -53.09 -39.1 63.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 0.773 . . . . 0.0 109.277 -179.932 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 15.3 tttt -61.84 -59.78 4.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 3.2 t -44.69 -45.89 2.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.594 1.184 . . . . 0.0 109.345 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.55 -49.24 77.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 12.1 t80 -52.48 -45.38 66.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.563 1.164 . . . . 0.0 111.007 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.5 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -70.52 -32.54 70.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.969 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -64.19 -37.45 87.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 84' ' ' MET . . . . . 0.483 ' O ' ' CZ ' ' A' ' 100' ' ' PHE . 18.7 mmt -65.84 -42.98 89.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 110.947 -179.938 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -71.23 95.74 1.32 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 98.7 t -93.49 -21.92 5.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.431 1.082 . . . . 0.0 109.293 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -59.03 -52.68 64.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 104.02 76.37 1.1 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.477 1.11 . . . . 0.0 110.986 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -144.05 -49.62 0.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.404 0.708 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 105.29 19.82 10.25 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.547 1.154 . . . . 0.0 111.091 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.4 mttp -135.63 152.97 51.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.29 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -126.12 167.56 15.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 9.7 p -136.37 -177.05 4.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.384 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.71 -41.74 59.63 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.481 1.113 . . . . 0.0 109.377 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . 0.428 ' O ' ' CB ' ' A' ' 99' ' ' SER . 4.6 tt0 -71.18 -31.3 67.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.125 . . . . 0.0 110.288 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.0 tt0 -72.57 -56.52 5.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 110.279 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . 0.438 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.5 OUTLIER -54.84 -45.98 75.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.46 1.1 . . . . 0.0 109.326 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 98' ' ' THR . . . . . 0.456 ' CB ' ' HB2' ' A' ' 110' ' ' ALA . 1.4 t -70.42 -29.55 66.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.396 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 99' ' ' SER . . . . . 0.428 ' CB ' ' O ' ' A' ' 95' ' ' GLU . 0.8 OUTLIER -65.17 -45.19 85.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.546 1.154 . . . . 0.0 110.023 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.483 ' CZ ' ' O ' ' A' ' 84' ' ' MET . 14.5 m-85 -75.28 -49.58 18.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.406 1.066 . . . . 0.0 111.012 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.433 ' CE2' HG21 ' A' ' 97' ' ' VAL . 4.6 m-85 -57.86 -37.02 73.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.994 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 4.7 mtpt -49.06 -46.37 44.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 109.277 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -47.04 -37.15 8.91 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -78.11 -54.08 6.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.585 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 127.24 -13.83 6.61 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.569 1.168 . . . . 0.0 110.962 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . . . . . . . . . 1.2 tp -76.15 74.16 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 0.786 . . . . 0.0 109.225 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.416 ' O ' ' N ' ' A' ' 110' ' ' ALA . 0.0 OUTLIER -73.15 -29.87 63.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.135 . . . . 0.0 110.284 179.942 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 6.6 tptm -44.94 -48.86 11.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.334 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . 0.417 HG11 ' CG ' ' A' ' 101' ' ' PHE . 1.3 p -52.1 -40.22 29.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.156 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . 0.464 ' HA ' ' CG2' ' A' ' 113' ' ' VAL . . . -65.96 -29.46 69.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.441 1.088 . . . . 0.0 109.311 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -75.86 -37.48 58.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.542 1.151 . . . . 0.0 110.336 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . 0.453 ' CG ' ' N ' ' A' ' 113' ' ' VAL . 1.6 pt20 -70.84 -44.12 67.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 110.325 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . 0.464 ' CG2' ' HA ' ' A' ' 110' ' ' ALA . 35.9 m -68.59 -37.36 77.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.31 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.0 tmt? -65.05 -42.49 94.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.549 1.156 . . . . 0.0 110.97 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.08 -32.04 61.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -60.1 -48.69 80.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -66.91 73.22 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.423 1.077 . . . . 0.0 109.308 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -99.79 27.71 5.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.408 1.067 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -83.06 -50.56 8.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 118.09 56.58 0.28 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.382 1.051 . . . . 0.0 110.99 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -146.53 -49.96 0.21 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 0.788 . . . . 0.0 109.248 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . 0.46 ' C ' ' CG ' ' A' ' 123' ' ' TYR . . . 88.22 39.78 6.75 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.556 1.16 . . . . 0.0 110.944 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.46 ' CG ' ' C ' ' A' ' 122' ' ' GLY . 59.6 m-85 -158.97 177.28 11.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 0.782 . . . . 0.0 110.984 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 3.2 tt -157.81 170.01 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 6.5 p -128.61 -173.12 2.88 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.48 1.112 . . . . 0.0 110.435 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -74.64 -51.1 15.38 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 0.0 109.268 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -64.8 -55.74 17.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 110.368 179.926 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 53.5 tt0 -49.94 -36.28 27.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.51 1.131 . . . . 0.0 110.278 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 71.6 t80 -72.14 -57.5 4.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -43.19 -50.12 6.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -61.82 -53.63 53.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 110.236 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -46.25 -29.69 1.71 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.494 1.121 . . . . 0.0 110.97 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 7.8 t -58.95 -30.76 68.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 110.005 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.149 . . . . 0.0 109.247 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.402 ' N ' ' HB1' ' A' ' 4' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 CA-C-O 120.571 0.224 . . . . 0.0 110.99 . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -53.01 -59.87 4.0 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.461 1.101 . . . . 0.0 109.256 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 24.9 tt0 -73.76 -41.78 61.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 110.26 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.402 ' HB1' ' N ' ' A' ' 1' ' ' MET . . . -47.03 -48.16 22.12 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.542 1.151 . . . . 0.0 109.352 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.409 ' O ' ' N ' ' A' ' 8' ' ' GLU . 0.5 OUTLIER -47.06 -59.9 2.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.257 179.974 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.751 ' CE1' ' CD1' ' A' ' 58' ' ' PHE . 14.5 t80 -48.81 -33.22 10.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 111.046 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.58 -33.12 62.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 179.929 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . 0.409 ' N ' ' O ' ' A' ' 5' ' ' LEU . 8.2 tt0 -66.54 -43.69 84.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.335 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.626 ' CD1' ' CD2' ' A' ' 25' ' ' PHE . 0.6 OUTLIER -44.36 -37.89 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.098 . . . . 0.0 109.325 179.952 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.5 p30 -97.56 64.92 1.86 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.301 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 65.1 t -44.53 -37.22 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.271 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . 0.497 ' ND2' ' N ' ' A' ' 13' ' ' GLY . 0.8 OUTLIER -48.47 -41.04 28.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.245 -179.952 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . 0.497 ' N ' ' ND2' ' A' ' 12' ' ' ASN . . . 93.12 71.67 1.17 Allowed Glycine 0 CA--C 1.529 0.912 0 O-C-N 124.516 1.135 . . . . 0.0 110.978 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -114.79 -41.44 3.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 0.733 . . . . 0.0 109.251 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 101.59 -14.62 57.73 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.478 1.111 . . . . 0.0 110.999 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -123.47 164.26 19.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.403 0.708 . . . . 0.0 109.307 179.938 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.562 HG13 ' CZ ' ' A' ' 6' ' ' PHE . 5.4 m -122.05 -170.11 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 179.943 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 24.5 p -148.72 175.62 11.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 110.02 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.588 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 19.0 p90 -54.55 -44.86 73.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.556 1.16 . . . . 0.0 111.023 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.588 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 0.0 OUTLIER -73.79 -39.1 64.39 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.487 1.117 . . . . 0.0 110.363 179.942 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -64.64 -44.88 89.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.39 1.056 . . . . 0.0 110.266 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.487 ' CG1' HD22 ' A' ' 38' ' ' LEU . 9.6 p -65.73 -38.03 81.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.29 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.428 ' N ' HG11 ' A' ' 22' ' ' VAL . 0.6 OUTLIER -59.66 -45.55 91.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.421 1.076 . . . . 0.0 109.257 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.19 -52.96 63.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.376 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.626 ' CD2' ' CD1' ' A' ' 9' ' ' ILE . 8.6 t80 -46.15 -57.47 4.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 14.2 p -62.52 -35.59 70.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.936 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.411 ' O ' ' C ' ' A' ' 28' ' ' LYS . 8.6 t -62.19 -48.43 80.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.966 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.411 ' C ' ' O ' ' A' ' 27' ' ' SER . 4.1 tmtt? -39.71 -32.47 0.14 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.403 ' N ' ' C ' ' A' ' 27' ' ' SER . 0.0 OUTLIER -80.37 -86.0 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 109.288 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 8.4 mmt180 -132.41 -171.4 2.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.266 -179.922 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -139.22 56.97 1.67 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 17.2 mt -89.5 56.17 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER 66.05 44.45 2.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 109.302 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.499 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 8.4 p30 -68.72 -29.13 67.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 0.0 109.261 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -56.19 -60.0 4.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 39' ' ' GLN . 6.4 tm0? -64.05 -61.85 2.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.426 1.079 . . . . 0.0 110.323 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.64 -58.23 2.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.149 . . . . 0.0 109.349 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.499 ' CB ' ' O ' ' A' ' 34' ' ' ASN . 6.9 tt -56.91 -35.62 69.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.533 1.146 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.419 ' N ' ' O ' ' A' ' 36' ' ' GLN . 0.0 OUTLIER -52.78 -55.43 22.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.591 1.182 . . . . 0.0 110.309 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.2 tp -60.24 -60.44 3.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.263 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.47 HG23 ' CZ ' ' A' ' 61' ' ' PHE . 18.2 mt -45.08 -62.01 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.27 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . 0.574 ' CZ ' ' HB3' ' A' ' 19' ' ' TYR . 29.0 t80 -40.06 -60.86 0.96 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 110.98 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.421 ' O ' ' N ' ' A' ' 46' ' ' ASP . 1.6 mptm? -51.53 -59.85 3.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 39.0 t -41.94 -60.62 1.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.006 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.506 ' CD1' ' OE2' ' A' ' 57' ' ' GLU . 0.0 OUTLIER -57.93 -33.04 44.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.591 1.182 . . . . 0.0 109.325 179.949 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . 0.436 ' N ' HG22 ' A' ' 45' ' ' ILE . 0.2 OUTLIER -75.12 107.84 7.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -101.09 -37.39 8.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 109.261 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . 0.445 ' OD1' ' N ' ' A' ' 49' ' ' GLY . 1.2 p30 -82.26 -48.13 11.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.564 1.165 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . 0.445 ' N ' ' OD1' ' A' ' 48' ' ' ASP . . . 102.19 34.6 4.19 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.484 1.115 . . . . 0.0 110.989 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 12.8 p30 -80.74 -24.52 38.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 0.762 . . . . 0.0 109.316 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . 0.404 ' HA2' ' CZ ' ' A' ' 42' ' ' PHE . . . 74.84 30.6 59.29 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.526 1.141 . . . . 0.0 110.944 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -139.33 163.38 32.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 0.766 . . . . 0.0 110.298 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . 0.564 HD13 ' CE2' ' A' ' 61' ' ' PHE . 28.2 mt -136.8 163.22 33.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . 0.475 ' N ' ' CG2' ' A' ' 53' ' ' ILE . 2.5 p30 -135.21 -172.61 3.1 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.442 1.089 . . . . 0.0 109.34 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 10.2 mp0 -59.07 -49.07 79.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.291 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . 0.44 ' N ' ' OD1' ' A' ' 54' ' ' ASP . 0.9 OUTLIER -66.43 -60.74 2.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.263 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.506 ' OE2' ' CD1' ' A' ' 45' ' ' ILE . 3.7 mt-10 -49.66 -30.98 9.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 110.338 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.751 ' CD1' ' CE1' ' A' ' 6' ' ' PHE . 16.5 t80 -70.41 -49.99 43.23 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 1.106 . . . . 0.0 111.001 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.5 -39.61 64.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.448 1.092 . . . . 0.0 109.29 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 11.8 tttm -75.17 -37.38 61.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . 0.564 ' CE2' HD13 ' A' ' 53' ' ' ILE . 30.5 t80 -50.94 -52.71 39.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 111.005 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 2.8 m-85 -68.27 -60.22 2.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.952 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 78.77 -52.92 3.98 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.411 1.069 . . . . 0.0 110.953 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 9.9 p 179.69 37.04 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 0.746 . . . . 0.0 110.039 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 1.3 tt -109.46 40.46 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.148 . . . . 0.0 109.291 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.1 tt0 -51.58 -60.25 3.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.419 1.074 . . . . 0.0 110.271 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -60.99 143.79 48.59 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.512 1.132 . . . . 0.0 110.986 -179.944 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 5.7 mm-40 -136.66 -54.46 0.73 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 0.754 . . . . 0.0 110.312 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -41.28 150.3 0.09 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 109.341 179.924 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.63 -30.4 71.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -57.99 -54.49 46.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 110.002 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . 0.438 ' O ' ' CG2' ' A' ' 75' ' ' ILE . 0.9 OUTLIER -50.13 -38.77 40.69 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.406 1.066 . . . . 0.0 109.325 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -75.05 -29.66 60.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.418 1.074 . . . . 0.0 109.263 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.58 -49.43 54.18 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.451 HG22 ' N ' ' A' ' 76' ' ' GLY . 0.0 OUTLIER -48.1 -28.62 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 0.0 109.333 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . 0.451 ' N ' HG22 ' A' ' 75' ' ' ILE . . . -69.91 -59.67 5.39 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.499 1.125 . . . . 0.0 111.062 179.923 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.4 tp -53.99 -35.01 61.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 0.776 . . . . 0.0 109.32 179.926 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.11 -52.98 52.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.103 . . . . 0.0 109.276 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . 0.426 ' CG2' HD13 ' A' ' 75' ' ' ILE . 75.3 t -51.58 -56.67 4.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.132 . . . . 0.0 109.316 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -50.7 -56.17 13.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -49.14 -33.08 11.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 111.004 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.447 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -74.6 -44.16 52.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.424 1.077 . . . . 0.0 109.284 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.67 -55.55 33.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 7.8 mtt -43.78 -53.05 6.23 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.481 1.113 . . . . 0.0 111.005 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -57.53 92.68 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.386 1.053 . . . . 0.0 109.262 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 8.4 p -81.91 -0.57 4.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.36 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -85.07 -25.71 27.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.341 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 71.64 93.49 0.08 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.443 1.089 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . 0.435 ' OD1' ' N ' ' A' ' 90' ' ' GLY . 0.6 OUTLIER -168.01 -51.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 0.762 . . . . 0.0 109.304 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . 0.435 ' N ' ' OD1' ' A' ' 89' ' ' ASP . . . 94.24 46.31 3.08 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.587 1.18 . . . . 0.0 111.017 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.8 pttt -153.61 120.71 5.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 0.749 . . . . 0.0 109.24 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . 0.498 ' CD1' ' CD ' ' A' ' 96' ' ' GLU . 2.2 mm? -118.96 159.22 24.23 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.8 p -119.64 179.84 4.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 110.4 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . 0.45 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.9 OUTLIER -71.06 -35.41 71.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.277 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 12.2 tt0 -73.04 -60.02 2.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.257 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.498 ' CD ' ' CD1' ' A' ' 92' ' ' LEU . 49.1 tt0 -49.34 -54.28 17.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 110.312 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . 0.541 HG23 ' CE2' ' A' ' 101' ' ' PHE . 1.6 p -58.08 -47.18 87.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.567 1.167 . . . . 0.0 109.295 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 98' ' ' THR . . . . . 0.453 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 1.9 m -55.57 -32.2 62.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.383 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -71.37 -57.61 4.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.944 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 40.6 t80 -55.11 -36.39 65.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 110.956 -179.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.565 ' CE2' HG23 ' A' ' 109' ' ' VAL . 3.7 m-85 -75.38 -33.84 61.07 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 110.981 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.07 -47.26 45.15 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 0.0 109.286 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 9.6 mttm -46.08 -30.17 1.78 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 0.0 109.243 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -80.99 -48.36 12.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.409 1.068 . . . . 0.0 109.616 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 114.36 0.14 23.62 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . 0.527 ' CG2' ' O ' ' A' ' 106' ' ' ILE . 0.7 OUTLIER -87.64 86.75 2.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.407 0.71 . . . . 0.0 109.352 179.952 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 110' ' ' ALA . 2.3 pt-20 -75.26 -28.65 59.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.519 1.137 . . . . 0.0 110.279 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.406 ' N ' ' HG3' ' A' ' 107' ' ' GLU . 1.1 pttt -46.19 -44.16 15.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . 0.565 HG23 ' CE2' ' A' ' 101' ' ' PHE . 4.2 p -51.01 -35.26 14.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -57.82 -44.2 86.24 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.103 . . . . 0.0 109.32 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -68.35 -36.79 79.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 110.313 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 14.5 tt0 -62.42 -53.85 48.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.45 1.094 . . . . 0.0 110.304 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 11.8 p -62.95 -32.99 58.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.5 ttt -64.28 -39.85 94.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.961 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -75.4 -30.41 60.08 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.149 . . . . 0.0 109.349 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . 0.534 ' HB2' ' CZ ' ' A' ' 132' ' ' PHE . . . -58.22 -52.39 65.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.287 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 3.8 t0 -64.43 83.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.259 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -93.55 -45.18 7.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . 0.46 ' ND2' ' N ' ' A' ' 120' ' ' GLY . 1.3 p-10 -50.08 -34.53 22.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 109.26 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . 0.46 ' N ' ' ND2' ' A' ' 119' ' ' ASN . . . 82.21 96.02 0.5 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.456 1.098 . . . . 0.0 110.936 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . 0.404 ' OD2' ' CD2' ' A' ' 123' ' ' TYR . 1.8 t0 -142.1 -52.12 0.41 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 0.776 . . . . 0.0 109.25 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 131.06 -39.15 1.82 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.547 1.154 . . . . 0.0 111.04 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.434 ' O ' ' CG2' ' A' ' 124' ' ' ILE . 33.6 p90 -125.77 -176.55 3.65 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.389 0.699 . . . . 0.0 110.959 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . 0.434 ' CG2' ' O ' ' A' ' 123' ' ' TYR . 1.1 pt -153.68 168.58 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 11.4 p -127.86 -174.0 3.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.399 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 2.8 pp -75.38 -37.04 60.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -68.61 -47.83 65.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 110.319 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . 0.409 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 43.2 tt0 -62.65 -33.37 74.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 110.249 -179.945 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 41.6 t80 -72.36 -40.0 67.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.998 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.26 -54.38 25.62 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.316 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 23.1 mt-10 -61.6 -33.84 74.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 0.0 110.306 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . 0.534 ' CZ ' ' HB2' ' A' ' 116' ' ' ALA . 12.3 t80 -62.45 -38.79 91.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 111.005 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 2.2 t -67.29 -29.23 68.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 110.029 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.579 1.174 . . . . 0.0 109.342 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.493 0.187 . . . . 0.0 110.986 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.95 -59.96 2.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 -46.41 -29.64 1.8 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.539 1.149 . . . . 0.0 110.266 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -52.8 -34.43 53.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.265 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -67.17 -45.4 77.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.365 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.575 ' CD1' HG23 ' A' ' 17' ' ' VAL . 0.2 OUTLIER -60.6 -57.07 14.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 111.049 179.976 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.89 -32.64 72.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.094 . . . . 0.0 109.307 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 5.3 tt0 -57.14 -57.64 11.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.4 1.063 . . . . 0.0 110.353 179.906 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.462 ' O ' ' CD1' ' A' ' 9' ' ' ILE . 0.1 OUTLIER -61.92 -34.38 62.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 42.7 t0 -69.66 62.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.159 . . . . 0.0 109.286 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.442 ' N ' ' O ' ' A' ' 9' ' ' ILE . 86.0 t -48.84 -35.18 6.65 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.579 1.174 . . . . 0.0 109.32 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.6 m120 -51.51 -46.44 63.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 109.302 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 78.2 39.24 23.7 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.516 1.135 . . . . 0.0 110.953 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -93.15 -29.75 15.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 0.757 . . . . 0.0 109.281 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 96.45 39.49 4.19 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.568 1.167 . . . . 0.0 111.032 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -159.07 170.22 22.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 0.0 109.325 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.575 HG23 ' CD1' ' A' ' 6' ' ' PHE . 2.4 t -132.42 163.81 36.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.427 1.079 . . . . 0.0 109.25 -179.913 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' SER . . . . . 0.499 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 1.7 p -130.53 171.52 12.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.431 1.082 . . . . 0.0 110.035 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . . . . . . . . . 2.0 t80 -58.3 -45.13 88.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.521 1.138 . . . . 0.0 111.07 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -72.08 -31.02 65.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 1.154 . . . . 0.0 110.286 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -70.94 -46.16 62.92 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.498 1.124 . . . . 0.0 110.343 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 9.8 p -66.26 -36.5 77.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 109.297 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.5 ttmt -64.73 -43.76 92.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 109.334 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.31 -34.35 77.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 44.1 t80 -60.91 -60.18 4.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.079 . . . . 0.0 111.049 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 7.5 p -64.02 -32.38 57.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.403 ' O ' ' C ' ' A' ' 28' ' ' LYS . 43.4 t -52.73 -43.75 65.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.037 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 27' ' ' SER . 1.1 tttm -39.95 -38.49 0.71 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 0.0 109.241 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -76.95 -87.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.324 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.7 mmt85 -134.39 -168.72 2.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 110.33 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -143.66 53.06 1.32 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 3.3 mt -83.32 65.7 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 109.34 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 64.45 34.14 10.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.327 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.518 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 8.4 p30 -56.76 -28.76 61.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 25.2 mt-10 -51.94 -61.41 2.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.279 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 39' ' ' GLN . 0.2 OUTLIER -68.42 -61.79 1.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.311 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.41 ' C ' ' O ' ' A' ' 36' ' ' GLN . 0.2 OUTLIER -39.83 -58.5 1.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.127 . . . . 0.0 109.302 179.94 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.518 ' CB ' ' O ' ' A' ' 34' ' ' ASN . 4.1 tt -54.01 -42.61 69.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.352 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.475 ' O ' ' CB ' ' A' ' 43' ' ' LYS . 0.5 OUTLIER -59.81 -30.47 68.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 110.327 179.938 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.99 -61.31 1.83 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 18.6 tt -57.54 -58.71 4.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.464 1.103 . . . . 0.0 109.293 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . . . . . . . . . 28.7 t80 -47.3 -59.83 2.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.092 . . . . 0.0 110.99 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.475 ' CB ' ' O ' ' A' ' 39' ' ' GLN . 0.0 OUTLIER -49.82 -41.08 44.0 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -62.79 -42.8 99.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 0.0 110.035 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.415 ' CG2' ' N ' ' A' ' 46' ' ' ASP . 1.2 tp -71.27 -47.81 57.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.596 1.185 . . . . 0.0 109.292 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . 0.415 ' N ' ' CG2' ' A' ' 45' ' ' ILE . 1.0 OUTLIER -66.88 95.52 0.37 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 109.294 179.968 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -73.06 -40.58 64.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.374 179.927 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -79.69 -51.36 9.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 98.9 34.48 5.17 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . 0.401 ' N ' ' OD1' ' A' ' 50' ' ' ASN . 4.7 p30 -66.27 -29.76 70.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 0.785 . . . . 0.0 109.268 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 102.75 -0.41 48.87 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.544 1.153 . . . . 0.0 111.068 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -134.78 169.14 17.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.5 0.765 . . . . 0.0 110.339 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . 0.49 ' CD1' ' HB ' ' A' ' 17' ' ' VAL . 0.8 OUTLIER -138.07 -175.35 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.523 1.139 . . . . 0.0 109.273 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . 0.516 ' OD1' ' N ' ' A' ' 56' ' ' ASN . 3.4 p30 -126.98 -158.57 0.88 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.443 1.089 . . . . 0.0 109.201 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -69.46 -60.93 2.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 110.287 -179.941 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . 0.516 ' N ' ' OD1' ' A' ' 54' ' ' ASP . 2.4 t30 -56.7 -60.58 3.34 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -41.42 -41.83 2.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 110.272 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.413 ' CD1' ' C ' ' A' ' 58' ' ' PHE . 1.4 t80 -69.76 -40.24 76.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 111.01 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . 0.424 ' N ' ' O ' ' A' ' 56' ' ' ASN . . . -55.4 -46.3 76.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.33 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 17.6 tttm -67.32 -46.35 73.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.599 1.187 . . . . 0.0 109.291 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 11.2 t80 -50.72 -48.83 58.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.467 1.104 . . . . 0.0 111.011 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 1.7 t80 -44.83 -48.35 11.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 111.078 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 42.86 80.09 0.05 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 55.2 p -73.12 77.06 1.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 0.744 . . . . 0.0 110.015 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.1 tt -130.06 -50.13 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 -179.908 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.7 pt20 -179.61 176.8 0.76 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.265 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -125.06 -135.95 4.46 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.545 1.153 . . . . 0.0 110.939 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -168.09 142.1 3.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 0.746 . . . . 0.0 110.357 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -145.56 173.12 12.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.508 1.13 . . . . 0.0 109.269 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -83.33 54.58 2.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.256 -179.932 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.404 ' C ' ' N ' ' A' ' 73' ' ' ASP . 0.2 OUTLIER -74.68 -49.88 19.66 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.129 . . . . 0.0 109.954 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 8.0 m-20 -42.61 -29.64 0.31 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.513 1.133 . . . . 0.0 109.353 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . 0.404 ' N ' ' C ' ' A' ' 71' ' ' SER . 0.7 OUTLIER -67.78 -55.44 13.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.335 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 69.9 mttt -68.14 -30.32 69.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.275 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 12.0 mm -62.56 -46.86 95.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -47.31 -59.68 5.65 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.493 1.12 . . . . 0.0 110.98 -179.941 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.1 tp -56.57 -48.72 76.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 0.771 . . . . 0.0 109.282 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 52.2 tttt -47.69 -43.87 26.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.343 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 75.2 t -62.1 -59.04 4.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.398 1.061 . . . . 0.0 109.254 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -44.07 -57.98 3.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 3.9 m-30 -54.12 -36.35 63.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 111.037 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.43 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -66.86 -36.28 81.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 0.0 109.243 -179.959 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.93 -42.72 89.74 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 1.143 . . . . 0.0 109.252 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 84' ' ' MET . . . . . 0.452 ' O ' ' N ' ' A' ' 86' ' ' VAL . 3.0 mtp -54.47 -51.44 65.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 111.069 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -63.86 78.46 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . 0.452 ' N ' ' O ' ' A' ' 84' ' ' MET . 69.1 t -67.15 -29.81 47.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.407 ' OD1' ' N ' ' A' ' 88' ' ' GLY . 1.3 p30 -68.12 -48.55 65.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . 0.407 ' N ' ' OD1' ' A' ' 87' ' ' ASP . . . 99.78 78.47 1.37 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.59 1.181 . . . . 0.0 111.042 -179.889 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -130.97 -45.91 1.03 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 0.793 . . . . 0.0 109.32 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 108.02 1.36 33.91 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.473 1.108 . . . . 0.0 111.038 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.9 mttm -122.07 176.44 5.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 0.745 . . . . 0.0 109.284 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -154.33 168.25 27.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.438 1.086 . . . . 0.0 109.297 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 93' ' ' THR . . . . . 0.559 HG22 ' CD2' ' A' ' 123' ' ' TYR . 30.7 p -130.31 -176.09 3.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 110.442 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . 0.424 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -74.74 -34.01 62.45 Favored 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -70.05 -50.0 45.58 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 110.225 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -59.18 -60.62 3.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 110.288 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . 0.42 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.4 OUTLIER -50.69 -44.43 25.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 98' ' ' THR . . . . . 0.424 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 10.3 m -63.21 -29.86 71.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 110.431 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.26 -50.2 19.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.968 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 7.8 t80 -57.97 -46.17 85.56 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 111.005 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.557 ' CD2' HG13 ' A' ' 109' ' ' VAL . 11.5 m-85 -74.65 -30.35 61.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 110.975 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 6.6 mttt -41.6 -29.92 0.2 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.518 1.136 . . . . 0.0 109.217 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . 0.424 ' N ' ' C ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -44.26 -38.67 3.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 109.231 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 24.0 m-70 -97.95 -42.51 7.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 109.573 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . 0.408 ' O ' ' N ' ' A' ' 107' ' ' GLU . . . 94.75 17.13 39.51 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . . . . . . . . . 2.0 pt -66.23 76.98 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.493 0.761 . . . . 0.0 109.238 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.453 ' O ' ' N ' ' A' ' 110' ' ' ALA . 1.7 pp20? -46.32 -29.79 1.8 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.426 1.079 . . . . 0.0 110.295 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.416 ' O ' ' N ' ' A' ' 111' ' ' GLU . 1.5 tppt? -43.18 -51.73 5.9 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.501 1.126 . . . . 0.0 109.335 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . 0.557 HG13 ' CD2' ' A' ' 101' ' ' PHE . 3.8 t -48.79 -40.24 11.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.294 179.918 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -57.94 -35.22 70.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.416 ' N ' ' O ' ' A' ' 108' ' ' LYS . 2.5 tp10 -74.32 -39.23 62.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 110.282 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -67.85 -32.08 72.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 110.275 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 35.9 t -75.01 -44.48 44.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.338 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.06 -43.52 91.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 111.009 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 2.1 tttm -75.33 -32.74 61.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.458 1.099 . . . . 0.0 109.254 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . 0.409 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -64.23 -54.09 38.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.287 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 2.1 t70 -66.34 77.4 0.1 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . 0.409 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -72.79 -45.76 56.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -52.7 -31.87 39.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 72.65 113.96 0.06 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.485 1.116 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . 0.425 ' OD1' ' N ' ' A' ' 122' ' ' GLY . 22.1 p-10 -178.0 -41.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 0.753 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . 0.425 ' N ' ' OD1' ' A' ' 121' ' ' ASP . . . 94.26 35.17 6.1 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.518 1.136 . . . . 0.0 111.059 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.559 ' CD2' HG22 ' A' ' 93' ' ' THR . 9.7 t80 -155.7 119.67 4.51 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.507 0.769 . . . . 0.0 110.987 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 16.6 tt -121.93 170.35 12.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 6.9 p -129.88 -176.75 4.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 110.417 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -74.32 -43.06 58.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 109.282 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -66.76 -55.87 13.05 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.492 1.12 . . . . 0.0 110.365 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . 0.478 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 55.0 tt0 -45.94 -36.3 5.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.261 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -74.76 -52.06 12.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 111.042 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -48.52 -55.12 11.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -64.69 -49.57 70.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 110.286 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . 0.478 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 14.9 t80 -48.63 -33.58 10.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 110.99 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 5.6 t -53.86 -39.93 66.08 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.558 1.161 . . . . 0.0 110.009 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.292 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.417 ' CB ' ' HB2' ' A' ' 4' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.518 0.199 . . . . 0.0 110.976 . . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -69.85 -60.05 2.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.105 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 17.7 mt-10 -73.05 -30.73 63.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 110.285 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -67.35 -29.95 69.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 109.408 179.893 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.5 tp -42.12 -59.98 1.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 49.1 t80 -47.32 -32.77 5.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 111.027 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -73.06 -54.21 9.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 36.0 tt0 -46.4 -42.96 15.88 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 110.317 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.649 ' CD1' ' CE1' ' A' ' 25' ' ' PHE . 1.5 mt -51.06 -29.68 8.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.26 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.432 ' N ' ' O ' ' A' ' 7' ' ' LYS . 42.3 m-20 -67.38 70.06 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.46 ' N ' ' O ' ' A' ' 9' ' ' ILE . 3.1 m -40.44 -64.33 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 109.354 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . 0.453 ' CG ' ' N ' ' A' ' 13' ' ' GLY . 10.1 p-10 -45.98 -46.58 16.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.444 1.09 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . 0.453 ' N ' ' CG ' ' A' ' 12' ' ' ASN . . . 94.77 94.37 1.66 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.464 1.102 . . . . 0.0 111.008 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.467 ' OD1' ' N ' ' A' ' 14' ' ' ASP . 5.1 p-10 -141.04 -47.09 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 0.75 . . . . 0.0 109.248 -179.944 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 122.17 -9.55 9.55 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.489 1.118 . . . . 0.0 110.971 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -122.22 175.16 6.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 0.744 . . . . 0.0 109.246 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.468 ' CG1' ' N ' ' A' ' 18' ' ' SER . 0.5 OUTLIER -134.52 177.38 6.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' SER . . . . . 0.468 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 27.6 p -122.89 -174.79 3.01 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.368 1.042 . . . . 0.0 110.004 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.476 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 22.9 p90 -69.13 -37.97 78.61 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.403 1.064 . . . . 0.0 110.991 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.476 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 6.3 tt0 -76.58 -37.55 56.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.298 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.452 ' HB3' ' CG2' ' A' ' 17' ' ' VAL . 8.0 tt0 -67.28 -40.23 86.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.569 1.168 . . . . 0.0 110.293 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.469 HG13 ' CD2' ' A' ' 38' ' ' LEU . 9.8 p -70.12 -42.54 79.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.351 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.458 ' CB ' HD23 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -64.93 -29.95 70.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 179.973 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.453 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -71.61 -45.44 62.12 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.562 1.164 . . . . 0.0 109.206 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . 0.649 ' CE1' ' CD1' ' A' ' 9' ' ' ILE . 5.9 t80 -58.9 -53.59 56.69 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.526 1.141 . . . . 0.0 110.957 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 9.7 p -56.48 -49.67 76.29 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.411 0 O-C-N 124.47 1.106 . . . . 0.0 109.249 -179.931 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.416 ' C ' ' N ' ' A' ' 29' ' ' LYS . 11.7 p -43.84 -49.17 8.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 110.009 -179.93 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.26 -29.52 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 109.265 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.416 ' N ' ' C ' ' A' ' 27' ' ' SER . 6.2 ttmt -74.34 -76.95 0.12 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.284 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 5.0 mmm180 -133.8 -168.64 2.15 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 110.324 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -151.26 52.81 0.84 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.227 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.416 HG22 ' N ' ' A' ' 33' ' ' LYS . 9.7 tp -101.2 -55.35 6.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.416 ' N ' HG22 ' A' ' 32' ' ' ILE . 3.9 mttt -161.42 39.98 0.14 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.576 1.173 . . . . 0.0 109.331 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.491 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 3.4 p-10 -66.87 -34.37 77.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 32.2 tt0 -65.93 -55.99 14.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.302 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 6.7 tp-100 -55.44 -60.6 3.19 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.581 1.176 . . . . 0.0 110.27 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -51.36 -56.91 10.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 109.279 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.491 ' CB ' ' O ' ' A' ' 34' ' ' ASN . 0.7 OUTLIER -51.32 -33.2 28.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.108 . . . . 0.0 109.298 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -63.44 -48.35 78.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 1.093 . . . . 0.0 110.264 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.0 mp -61.07 -60.63 3.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.31 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.536 HG22 ' CE1' ' A' ' 61' ' ' PHE . 61.4 mt -50.98 -60.42 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . 0.476 ' CB ' ' O ' ' A' ' 38' ' ' LEU . 48.3 t80 -42.57 -61.51 1.21 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.955 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.12 -29.86 58.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.44 1.088 . . . . 0.0 109.267 -179.916 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' SER . . . . . 0.415 ' N ' ' O ' ' A' ' 41' ' ' ILE . 0.2 OUTLIER -66.71 -56.26 11.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 110.06 179.944 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.406 HG23 ' N ' ' A' ' 46' ' ' ASP . 9.6 tp -65.14 -37.88 81.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.452 1.095 . . . . 0.0 109.325 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . 0.406 ' N ' HG23 ' A' ' 45' ' ' ILE . 0.1 OUTLIER -55.86 99.85 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 0.0 109.347 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -112.73 -45.77 3.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . 0.419 ' OD2' ' ND2' ' A' ' 50' ' ' ASN . 1.0 OUTLIER -66.9 -40.87 87.86 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.334 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 104.8 15.64 19.76 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.501 1.125 . . . . 0.0 110.984 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . 0.428 ' OD1' ' N ' ' A' ' 51' ' ' GLY . 12.8 p30 -74.31 -29.23 61.53 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.566 0.804 . . . . 0.0 109.323 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . 0.428 ' N ' ' OD1' ' A' ' 50' ' ' ASN . . . 72.96 30.66 63.01 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.424 1.077 . . . . 0.0 111.033 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -126.56 165.4 19.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 0.746 . . . . 0.0 110.279 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . 0.421 HG21 ' CB ' ' A' ' 57' ' ' GLU . 74.1 mt -136.81 119.96 21.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 22.9 p30 -117.19 -177.39 3.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.433 1.083 . . . . 0.0 109.34 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -39.39 -41.29 0.92 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.543 1.152 . . . . 0.0 110.303 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -65.73 -60.61 2.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.56 1.163 . . . . 0.0 109.34 179.94 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.421 ' CB ' HG21 ' A' ' 53' ' ' ILE . 2.2 mm-40 -55.7 -33.91 64.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.336 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.401 ' O ' ' CB ' ' A' ' 61' ' ' PHE . 30.6 t80 -64.02 -58.15 7.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -49.67 -45.16 48.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 0.0 109.272 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 9.5 mttt -67.91 -29.83 69.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.343 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . 0.536 ' CE1' HG22 ' A' ' 41' ' ' ILE . 0.5 OUTLIER -61.77 -56.39 20.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.438 1.086 . . . . 0.0 111.025 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 10.3 t80 -70.25 -31.45 68.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.417 1.073 . . . . 0.0 110.952 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -49.14 -92.94 0.01 OUTLIER Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.466 1.104 . . . . 0.0 111.009 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 179.77 57.3 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.411 0.713 . . . . 0.0 109.937 179.943 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -95.48 31.67 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.568 1.167 . . . . 0.0 109.296 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -111.45 124.11 51.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.588 1.18 . . . . 0.0 110.314 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 169.26 104.33 0.17 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.488 1.117 . . . . 0.0 110.923 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 2.3 pt20 -170.88 167.97 7.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 0.779 . . . . 0.0 110.25 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -96.01 174.66 6.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.095 . . . . 0.0 109.281 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 8.3 mp -84.46 53.54 2.69 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.589 1.181 . . . . 0.0 109.345 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 47.5 p -72.46 -44.92 61.68 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.412 1.07 . . . . 0.0 109.995 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . 0.43 ' HA ' ' CG1' ' A' ' 75' ' ' ILE . 6.2 p-10 -50.07 -29.9 9.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -73.82 -40.15 63.55 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.158 . . . . 0.0 109.308 179.937 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 9.9 mmtt -75.21 -59.74 2.61 Favored 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.444 1.09 . . . . 0.0 109.291 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.43 ' CG1' ' HA ' ' A' ' 72' ' ' ASP . 1.3 pp -58.36 -29.73 38.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -69.06 -59.78 5.66 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.481 1.113 . . . . 0.0 110.985 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 10.5 tt -56.21 -32.1 64.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 0.772 . . . . 0.0 109.32 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 16.5 ttpt -68.73 -49.79 55.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 12.8 t -55.04 -48.54 75.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -56.58 -50.42 71.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.334 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 2.5 t80 -56.6 -32.78 65.59 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 1.154 . . . . 0.0 111.025 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.45 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -75.29 -35.43 61.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 179.959 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.14 -47.08 87.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.31 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 38.7 mmt -55.03 -38.09 67.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 111.0 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -78.15 62.31 2.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -87.62 13.42 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.351 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -101.77 -33.06 9.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.577 1.173 . . . . 0.0 109.173 -179.904 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 102.86 89.7 2.11 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.413 1.07 . . . . 0.0 111.026 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -157.47 -48.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 0.749 . . . . 0.0 109.354 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 89.35 20.54 44.79 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.424 1.078 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 9.3 pttt -153.49 156.01 37.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 0.745 . . . . 0.0 109.26 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 17.6 mt -120.29 165.24 15.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.349 179.936 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 93' ' ' THR . . . . . 0.522 HG21 ' CE2' ' A' ' 123' ' ' TYR . 1.2 p -120.3 -175.16 2.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.435 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 86.9 mttt -75.57 -50.02 16.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 109.279 -179.936 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . 0.4 ' HG3' ' N ' ' A' ' 96' ' ' GLU . 8.8 pt-20 -58.03 -36.72 73.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 110.316 179.909 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.4 ' N ' ' HG3' ' A' ' 95' ' ' GLU . 46.2 mt-10 -69.68 -60.56 2.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 110.35 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . 0.472 ' O ' ' CD1' ' A' ' 101' ' ' PHE . 0.3 OUTLIER -48.17 -44.02 12.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.132 . . . . 0.0 109.306 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 98' ' ' THR . . . . . 0.401 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 0.6 OUTLIER -72.03 -29.57 64.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.445 -179.978 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 4.8 t -67.64 -44.27 78.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.006 179.936 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -75.22 -43.72 50.18 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.959 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.472 ' CD1' ' O ' ' A' ' 97' ' ' VAL . 4.1 m-85 -65.67 -30.43 71.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.145 . . . . 0.0 110.978 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -42.69 -30.98 0.41 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.532 1.145 . . . . 0.0 109.264 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 1.2 mptp? -50.1 -42.22 49.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.109 . . . . 0.0 109.33 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . 0.401 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.1 OUTLIER -63.93 -58.74 5.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.097 . . . . 0.0 109.605 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.39 -24.1 4.21 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.439 1.087 . . . . 0.0 111.055 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -73.44 78.65 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.505 0.767 . . . . 0.0 109.342 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.407 ' HG3' ' N ' ' A' ' 108' ' ' LYS . 2.7 pt-20 -63.1 -30.14 71.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.319 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.1 OUTLIER -43.73 -38.29 3.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 0.0 109.332 179.981 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -43.92 -30.93 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.35 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . . . . . . . . . . . -60.62 -47.07 87.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 109.369 179.923 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' A' ' 108' ' ' LYS . 25.8 tt0 -70.21 -31.13 68.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.232 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.63 -48.48 77.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.249 -179.919 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 11.6 p -69.58 -36.38 70.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.602 1.189 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.9 ttt -56.73 -47.31 80.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.136 . . . . 0.0 111.032 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 8.0 mttt -75.27 -30.88 60.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 1.094 . . . . 0.0 109.256 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -57.61 -52.43 65.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 109.287 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . 0.444 ' C ' ' N ' ' A' ' 119' ' ' ASN . 12.0 t70 -44.07 -65.62 0.49 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 40.45 29.8 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 109.309 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . 0.444 ' N ' ' C ' ' A' ' 117' ' ' ASP . 34.0 m120 -107.01 -49.1 3.35 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.474 1.109 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 111.29 62.1 0.48 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.435 1.084 . . . . 0.0 111.026 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 1.6 p-10 -156.31 -47.13 0.07 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.545 0.791 . . . . 0.0 109.296 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . 0.416 ' C ' ' CD1' ' A' ' 123' ' ' TYR . . . 88.89 25.98 27.99 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.481 1.113 . . . . 0.0 111.05 -179.916 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.522 ' CE2' HG21 ' A' ' 93' ' ' THR . 36.0 m-85 -146.44 158.97 43.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.578 0.811 . . . . 0.0 110.972 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . 0.484 ' CG2' ' N ' ' A' ' 125' ' ' THR . 46.2 mt -144.94 163.53 13.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 125' ' ' THR . . . . . 0.484 ' N ' ' CG2' ' A' ' 124' ' ' ILE . 71.0 p -121.13 172.15 8.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.432 1.082 . . . . 0.0 110.389 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 1.2 pp -67.0 -34.89 78.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.443 1.089 . . . . 0.0 109.299 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -70.21 -46.49 64.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.329 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 49.4 tt0 -64.18 -32.4 73.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 12.5 t80 -71.17 -44.58 65.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.938 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . 0.452 ' CD1' ' N ' ' A' ' 131' ' ' GLU . 0.3 OUTLIER -61.24 -56.39 21.14 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.468 1.105 . . . . 0.0 109.276 -179.938 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . 0.452 ' N ' ' CD1' ' A' ' 130' ' ' LEU . 1.2 tt0 -58.32 -43.46 88.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -51.84 -41.85 62.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.954 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -52.05 -29.73 22.52 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.554 1.159 . . . . 0.0 110.012 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.57 1.169 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.1 mtt . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.469 0.176 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.87 -59.11 2.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.11 . . . . 0.0 109.307 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -46.42 -30.04 1.97 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.301 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -58.18 -36.28 72.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.344 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.41 -59.7 3.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.566 ' CZ ' ' HB ' ' A' ' 17' ' ' VAL . 18.7 t80 -49.39 -35.61 19.4 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.555 1.159 . . . . 0.0 110.966 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.3 -38.86 60.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 109.278 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 -60.99 -57.72 11.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.401 HG23 ' N ' ' A' ' 10' ' ' ASP . 0.9 OUTLIER -46.2 -36.54 2.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 109.261 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.401 ' N ' HG23 ' A' ' 9' ' ' ILE . 38.2 t0 -72.09 73.85 0.92 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.519 1.137 . . . . 0.0 109.333 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 78.2 t -51.25 -42.37 26.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 12.2 m120 -49.19 -38.93 27.53 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.478 1.111 . . . . 0.0 109.352 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 73.4 55.06 6.34 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.498 1.124 . . . . 0.0 111.01 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -109.97 -26.34 9.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.415 0.715 . . . . 0.0 109.286 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 97.95 12.6 45.95 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.529 1.143 . . . . 0.0 110.973 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -132.78 157.63 44.48 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.526 0.78 . . . . 0.0 109.344 179.938 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.566 ' HB ' ' CZ ' ' A' ' 6' ' ' PHE . 1.6 p -119.65 171.54 7.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' SER . . . . . 0.406 ' O ' ' HB ' ' A' ' 22' ' ' VAL . 25.7 p -132.73 -176.92 4.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.57 1.169 . . . . 0.0 109.965 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.424 ' CD1' ' O ' ' A' ' 19' ' ' TYR . 2.0 t80 -71.08 -34.76 71.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.155 . . . . 0.0 110.979 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.1 mt-10 -74.57 -37.0 63.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.569 1.168 . . . . 0.0 110.262 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -73.76 -45.17 53.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.575 1.172 . . . . 0.0 110.328 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.507 HG13 ' CD2' ' A' ' 38' ' ' LEU . 1.4 p -61.0 -46.71 96.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 109.249 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.44 ' N ' ' CG1' ' A' ' 22' ' ' VAL . 38.6 pttt -64.09 -38.33 90.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -65.77 -38.35 88.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.564 1.165 . . . . 0.0 109.337 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -63.94 -60.29 3.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 111.057 179.937 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 12.7 p -52.4 -42.88 39.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 86.2 p -64.08 -33.31 75.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.006 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.5 ttpp -45.77 -32.57 2.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 0.0 109.326 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -76.19 -69.0 0.53 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.085 . . . . 0.0 109.251 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 13.3 mtp180 -141.62 -166.85 2.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.309 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.29 68.02 1.34 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.583 1.177 . . . . 0.0 109.284 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 19.6 pt -104.17 40.25 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.419 1.074 . . . . 0.0 109.31 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 79.12 36.75 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 0.0 109.292 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.492 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 8.3 p30 -62.1 -28.88 69.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.357 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.79 -56.82 16.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.31 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.415 ' O ' ' N ' ' A' ' 39' ' ' GLN . 8.6 tt0 -66.08 -60.94 2.33 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -43.78 -53.13 6.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.507 ' CD2' HG13 ' A' ' 22' ' ' VAL . 0.9 OUTLIER -61.17 -36.47 79.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 109.293 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.465 ' O ' ' CB ' ' A' ' 43' ' ' LYS . 3.2 tt0 -61.59 -34.04 74.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 110.329 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.08 -60.77 2.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.435 ' CG2' ' HA ' ' A' ' 38' ' ' LEU . 7.3 tp -56.75 -60.38 2.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . 0.488 ' CB ' ' O ' ' A' ' 38' ' ' LEU . 68.7 t80 -46.31 -51.77 14.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.122 . . . . 0.0 110.98 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.465 ' CB ' ' O ' ' A' ' 39' ' ' GLN . 0.9 OUTLIER -56.23 -34.58 66.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.269 -179.963 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.75 -61.61 1.7 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 109.986 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.405 ' CG1' ' HA ' ' A' ' 42' ' ' PHE . 2.7 pp -57.38 -44.86 85.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 24.3 t0 -114.34 100.65 8.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.107 . . . . 0.0 109.314 -179.935 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -121.09 4.97 10.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . 0.433 ' O ' ' C ' ' A' ' 49' ' ' GLY . 1.3 p30 -89.26 36.34 0.82 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . 0.433 ' C ' ' O ' ' A' ' 48' ' ' ASP . . . 34.73 42.26 0.31 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.487 1.117 . . . . 0.0 111.008 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 9.0 t-20 -97.19 -33.33 11.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 0.77 . . . . 0.0 109.288 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 47.76 22.24 1.83 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.464 1.103 . . . . 0.0 111.004 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -144.63 120.93 10.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 0.766 . . . . 0.0 110.263 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . 0.482 HG13 ' CG1' ' A' ' 17' ' ' VAL . 1.0 OUTLIER -119.95 179.63 2.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . 0.408 ' O ' ' N ' ' A' ' 58' ' ' PHE . 2.2 p30 -130.33 -177.09 4.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 1.4 pp0? -52.37 -49.25 64.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 21.2 t30 -66.55 -59.42 3.64 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.478 1.111 . . . . 0.0 109.238 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -50.5 -33.86 22.96 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.616 1.197 . . . . 0.0 110.31 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.408 ' N ' ' O ' ' A' ' 54' ' ' ASP . 38.9 t80 -74.82 -44.94 46.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.971 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.36 -42.45 63.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 -179.929 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.15 -47.97 54.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.254 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . 0.468 ' CD1' ' C ' ' A' ' 61' ' ' PHE . 0.0 OUTLIER -52.9 -33.82 52.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 110.975 -179.955 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 33.7 t80 -73.04 -41.36 64.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 110.992 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . 0.422 ' O ' ' N ' ' A' ' 65' ' ' ILE . . . -111.66 66.06 0.25 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.485 1.116 . . . . 0.0 111.043 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 9.5 t -67.61 71.35 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.506 0.768 . . . . 0.0 110.011 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.422 ' N ' ' O ' ' A' ' 63' ' ' GLY . 41.1 pt -53.64 -24.55 9.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.574 1.171 . . . . 0.0 109.34 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 69.2 mt-30 -63.17 -57.8 9.33 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 0.0 110.281 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 137.46 172.36 12.51 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.529 1.143 . . . . 0.0 111.008 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 4.2 pt20 -142.6 127.98 18.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 0.75 . . . . 0.0 110.322 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -86.18 159.61 19.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.461 1.1 . . . . 0.0 109.33 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 5.0 mp -128.6 55.38 1.7 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 68.8 p -74.49 -31.68 62.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 110.018 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -62.88 -29.96 71.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.426 1.079 . . . . 0.0 109.354 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -62.07 -38.88 90.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.3 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 27.8 mttp -75.12 -38.75 60.97 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.113 . . . . 0.0 109.371 179.941 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 45.2 mt -60.36 -32.14 50.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.419 1.074 . . . . 0.0 109.325 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -65.26 -57.0 12.56 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.515 1.135 . . . . 0.0 111.013 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 5.8 tt -56.41 -34.9 67.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 0.798 . . . . 0.0 109.332 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.62 -50.6 66.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.583 1.177 . . . . 0.0 109.3 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 63.5 t -51.5 -56.7 4.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.36 -60.13 3.47 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.076 . . . . 0.0 109.397 179.92 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -44.61 -34.46 2.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.092 . . . . 0.0 110.952 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -73.62 -49.73 24.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -52.98 -55.46 23.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 0.0 109.245 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 17.9 mmt -43.13 -54.74 4.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -58.39 94.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 109.322 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 62.4 t -89.69 -25.28 5.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -54.2 -40.72 67.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.304 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 87.04 90.64 1.0 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.527 1.142 . . . . 0.0 110.952 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -159.72 -48.18 0.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 0.785 . . . . 0.0 109.331 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 101.8 31.87 5.27 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.448 1.093 . . . . 0.0 111.018 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -148.95 161.23 42.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 0.778 . . . . 0.0 109.324 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 5.5 mp -139.5 166.24 25.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.275 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 18.7 p -123.28 178.27 5.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 110.43 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.02 -33.45 70.37 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.573 1.171 . . . . 0.0 109.299 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 -75.29 -30.7 60.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.291 -179.938 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 17.5 tt0 -69.24 -46.2 67.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 110.324 179.922 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . 0.424 HG13 ' CD2' ' A' ' 101' ' ' PHE . 1.1 t -72.27 -37.66 59.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.431 1.082 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 98' ' ' THR . . . . . 0.449 ' HA ' ' CB ' ' A' ' 110' ' ' ALA . 1.3 m -63.65 -50.08 70.69 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.427 1.079 . . . . 0.0 110.368 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 8.3 t -68.21 -52.73 30.98 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.532 1.145 . . . . 0.0 109.984 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -44.74 -49.21 10.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.572 1.17 . . . . 0.0 111.028 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.667 ' CE2' ' CG1' ' A' ' 109' ' ' VAL . 11.6 m-85 -75.18 -29.7 60.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.113 . . . . 0.0 111.044 179.931 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 3.9 tptt -49.95 -32.26 14.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -65.29 -32.43 74.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.445 1.09 . . . . 0.0 109.3 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . 0.443 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.1 OUTLIER -88.18 -50.67 6.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.434 1.083 . . . . 0.0 109.587 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 123.37 -12.92 8.38 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.562 1.164 . . . . 0.0 110.995 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . 0.46 ' CG2' ' O ' ' A' ' 106' ' ' ILE . 2.3 tt -72.56 74.93 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.552 0.795 . . . . 0.0 109.325 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.43 ' O ' ' N ' ' A' ' 111' ' ' GLU . 1.4 tt0 -75.09 -30.07 60.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.524 1.14 . . . . 0.0 110.278 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 7.4 mtmt -42.09 -59.64 1.69 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 109.33 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . 0.667 ' CG1' ' CE2' ' A' ' 101' ' ' PHE . 1.0 OUTLIER -54.78 -43.47 67.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.391 179.93 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . 0.449 ' CB ' ' HA ' ' A' ' 98' ' ' THR . . . -61.02 -32.58 72.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.43 ' N ' ' O ' ' A' ' 107' ' ' GLU . 3.7 tt0 -71.87 -39.93 69.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 1.136 . . . . 0.0 110.304 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -72.33 -30.99 65.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.469 1.105 . . . . 0.0 110.346 179.937 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . 0.422 ' CG1' HG11 ' A' ' 97' ' ' VAL . 40.8 t -73.53 -39.06 53.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.379 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.8 ttp -69.89 -38.79 76.46 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.49 1.118 . . . . 0.0 111.043 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 21.4 mttt -75.21 -30.02 60.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.273 -179.937 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.28 -52.54 58.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.326 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 46.3 t0 -70.69 79.97 0.6 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -126.87 24.65 6.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 7.4 p-10 -94.36 33.2 1.43 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.538 1.149 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 50.48 51.57 31.78 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.474 1.109 . . . . 0.0 110.999 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -124.73 -63.99 1.14 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.545 0.791 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 111.21 -30.18 8.17 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.485 1.116 . . . . 0.0 111.024 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 24.3 p90 -133.61 154.78 50.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 0.788 . . . . 0.0 110.976 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 1.4 pp -122.99 170.16 13.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.283 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 62.1 p -122.19 160.99 24.02 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.572 1.17 . . . . 0.0 110.366 -179.925 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 3.5 pp -59.28 -39.04 81.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.155 . . . . 0.0 109.215 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -66.84 -46.51 74.86 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 110.35 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 42.5 tt0 -65.57 -38.72 90.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 110.251 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 62.2 t80 -64.99 -43.33 92.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 111.05 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -61.32 -51.56 68.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.242 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 23.5 mt-10 -60.39 -31.69 70.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 110.28 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 3.7 t80 -57.79 -46.02 85.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 0.0 110.989 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.07 -29.91 60.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.953 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 2.1 tp . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.959 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.469 0.176 . . . . 0.0 111.051 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -40.51 -34.08 0.32 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.588 1.18 . . . . 0.0 109.344 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -56.71 -60.01 4.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.541 1.15 . . . . 0.0 110.302 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.439 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -74.96 -51.29 14.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.406 ' C ' ' O ' ' A' ' 4' ' ' ALA . 1.6 mm? -40.05 -58.76 1.37 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.584 ' CE2' ' CG2' ' A' ' 17' ' ' VAL . 0.9 OUTLIER -44.21 -38.73 3.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 0.0 111.03 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.3 OUTLIER -73.52 -43.81 59.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.358 179.932 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 12.3 tt0 -50.94 -54.67 22.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.31 179.934 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -57.35 -29.25 32.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 0.0 109.315 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 22.9 t70 -83.46 49.63 1.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 109.256 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.453 ' O ' ' C ' ' A' ' 12' ' ' ASN . 2.2 m -41.13 -61.69 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.363 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . 0.498 ' H ' ' ND2' ' A' ' 12' ' ' ASN . 0.1 OUTLIER -35.39 -47.42 0.43 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.29 179.956 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 91.27 104.32 1.35 Allowed Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.492 1.12 . . . . 0.0 111.009 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -154.02 -45.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 0.749 . . . . 0.0 109.31 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 107.26 27.76 5.18 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.46 1.1 . . . . 0.0 111.001 -179.939 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.495 ' CB ' ' O ' ' A' ' 53' ' ' ILE . . . -149.38 161.83 41.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.446 0.733 . . . . 0.0 109.275 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.584 ' CG2' ' CE2' ' A' ' 6' ' ' PHE . 21.3 t -119.52 157.24 21.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 25.0 p -125.25 162.49 24.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.417 1.073 . . . . 0.0 110.035 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.434 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 21.2 p90 -50.9 -33.62 24.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.538 1.149 . . . . 0.0 111.021 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.434 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 10.9 tt0 -75.35 -46.88 30.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 110.325 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -68.61 -33.05 73.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 110.266 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.619 ' CG1' ' CD1' ' A' ' 38' ' ' LEU . 0.3 OUTLIER -70.5 -41.56 78.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.237 -179.956 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.455 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.1 OUTLIER -69.92 -29.97 67.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.087 . . . . 0.0 109.301 -179.938 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.455 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -75.59 -40.42 56.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 8.7 t80 -61.84 -52.32 64.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 110.958 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 7.8 p -63.48 -45.33 98.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.33 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.412 ' C ' ' N ' ' A' ' 29' ' ' LYS . 43.9 t -51.91 -47.63 64.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.098 . . . . 0.0 109.981 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 7.0 mttt -40.49 -31.74 0.16 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 109.332 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.412 ' N ' ' C ' ' A' ' 27' ' ' SER . 0.0 OUTLIER -75.13 -73.66 0.24 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.145 . . . . 0.0 109.267 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 1.3 mmt-85 -130.33 -168.32 1.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.258 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.08 51.35 1.22 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -94.93 56.83 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.213 -179.924 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 51.0 mmtt 66.26 36.01 5.65 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.478 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 7.3 p30 -61.92 -29.36 70.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 109.311 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -52.27 -59.98 3.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.413 1.07 . . . . 0.0 110.308 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.407 ' O ' ' C ' ' A' ' 37' ' ' LEU . 29.7 tp60 -73.47 -58.83 3.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 110.344 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 36' ' ' GLN . 3.1 tt -39.25 -46.06 1.47 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.619 ' CD1' ' CG1' ' A' ' 22' ' ' VAL . 3.3 tm? -67.65 -57.46 6.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.446 1.091 . . . . 0.0 109.278 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 23.1 tm0? -39.77 -54.97 2.03 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.113 . . . . 0.0 110.295 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 tt -59.64 -59.41 5.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.455 ' CG2' ' N ' ' A' ' 42' ' ' PHE . 0.2 OUTLIER -39.78 -60.63 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.346 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . 0.455 ' N ' ' CG2' ' A' ' 41' ' ' ILE . 8.6 t80 -48.53 -60.64 2.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 110.982 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.36 -30.24 2.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.081 . . . . 0.0 109.292 -179.908 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.62 -50.15 16.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.485 1.115 . . . . 0.0 109.979 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 5.5 mm -69.34 -60.65 2.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.074 . . . . 0.0 109.306 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . 0.442 ' N ' ' O ' ' A' ' 42' ' ' PHE . 0.4 OUTLIER -73.4 92.88 1.88 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 0.0 109.251 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -109.06 -2.69 17.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -86.45 -10.54 53.99 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.441 1.088 . . . . 0.0 109.247 -179.912 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 69.96 52.16 20.41 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.563 1.164 . . . . 0.0 111.017 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -97.54 -37.63 9.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.405 0.709 . . . . 0.0 109.31 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 87.68 -22.07 19.18 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.423 1.077 . . . . 0.0 111.036 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -128.73 -174.23 3.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.477 0.751 . . . . 0.0 110.31 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . 0.495 ' O ' ' CB ' ' A' ' 16' ' ' ALA . 0.6 OUTLIER -153.34 179.57 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 109.299 179.979 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 33.0 p30 -123.25 -173.94 2.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 20.1 pt20 -61.9 -33.58 74.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.565 1.166 . . . . 0.0 110.303 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -65.73 -61.41 2.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 40.7 mt-10 -52.2 -38.4 57.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.125 . . . . 0.0 110.252 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 49.3 t80 -68.07 -44.93 75.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 111.032 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.94 -43.53 66.37 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.929 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.52 -31.57 62.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.594 1.184 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 23.6 t80 -58.58 -42.66 88.54 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.534 1.146 . . . . 0.0 110.978 -179.944 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . 0.503 ' O ' ' C ' ' A' ' 63' ' ' GLY . 3.7 t80 -59.73 -28.81 67.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 110.98 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . 0.503 ' C ' ' O ' ' A' ' 62' ' ' TYR . . . -29.19 -75.49 0.03 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.414 1.071 . . . . 0.0 111.041 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 4.7 p -178.57 45.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 0.78 . . . . 0.0 109.99 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 2.7 pp -51.53 -34.48 15.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -73.87 108.53 6.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 110.338 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -148.8 82.51 0.19 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.486 1.116 . . . . 0.0 110.967 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 4.6 tt0 -159.5 135.47 8.76 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.528 0.781 . . . . 0.0 110.355 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 3.4 p30 -128.63 127.42 42.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.292 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -179.7 -61.63 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.32 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.451 ' O ' ' N ' ' A' ' 74' ' ' LYS . 86.1 p -47.53 -42.41 23.3 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 110.006 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -43.64 -29.65 0.52 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.425 1.078 . . . . 0.0 109.311 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 16.8 t70 -70.13 -48.08 59.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 71' ' ' SER . 13.5 mmtt -72.63 -32.16 65.69 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.56 1.163 . . . . 0.0 109.355 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 80.9 mt -60.55 -29.66 45.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.456 1.097 . . . . 0.0 109.324 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -66.2 -57.35 10.68 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.483 1.115 . . . . 0.0 110.979 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 6.7 tt -60.72 -29.77 69.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 0.757 . . . . 0.0 109.297 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.76 -42.07 70.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.383 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 2.2 t -63.73 -39.09 84.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 0.0 109.268 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.27 -56.5 10.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.749 ' CZ ' ' CE2' ' A' ' 129' ' ' PHE . 0.2 OUTLIER -50.4 -48.47 56.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 110.978 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.472 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -65.78 -36.18 82.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.554 1.159 . . . . 0.0 109.316 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.9 tt -60.77 -35.23 75.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.942 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 84' ' ' MET . . . . . 0.518 ' CG ' ' CD2' ' A' ' 100' ' ' PHE . 0.0 OUTLIER -64.65 -54.18 35.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.992 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.9 t0 -57.83 93.05 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 8.5 p -84.44 -8.81 11.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -70.83 -30.58 67.05 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 0.0 109.388 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 77.63 87.73 0.39 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.484 1.115 . . . . 0.0 110.963 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -158.36 -48.99 0.06 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.533 0.784 . . . . 0.0 109.34 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 108.15 38.42 1.98 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.543 1.152 . . . . 0.0 111.002 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -149.48 170.35 18.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 0.771 . . . . 0.0 109.246 -179.921 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . 0.457 HD12 ' CD2' ' A' ' 81' ' ' TYR . 0.2 OUTLIER -151.96 158.06 42.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 109.326 -179.952 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 93' ' ' THR . . . . . 0.52 HG23 ' CE2' ' A' ' 123' ' ' TYR . 6.5 p -120.47 172.33 7.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.45 1.094 . . . . 0.0 110.395 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.24 -37.31 87.02 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.74 -34.25 69.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.153 . . . . 0.0 110.249 -179.933 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -72.53 -56.23 5.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 110.225 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . 0.457 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.5 OUTLIER -53.7 -46.99 62.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 98' ' ' THR . . . . . 0.457 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 2.6 t -69.63 -29.76 67.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.423 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.64 -48.99 75.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.157 . . . . 0.0 110.003 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . 0.518 ' CD2' ' CG ' ' A' ' 84' ' ' MET . 6.8 m-85 -75.4 -38.21 60.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.433 ' O ' ' N ' ' A' ' 104' ' ' HIS . 3.5 m-30 -66.29 -29.71 69.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 110.942 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 5.7 tttt -45.19 -39.7 6.5 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 4.2 mttm -49.34 -39.15 30.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.56 1.163 . . . . 0.0 109.345 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . 0.433 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.2 OUTLIER -65.82 -60.29 3.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.589 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 107' ' ' GLU . . . 133.47 -35.96 2.2 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.537 1.148 . . . . 0.0 110.943 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . 0.475 ' O ' ' CG1' ' A' ' 109' ' ' VAL . 3.2 tp -64.56 77.97 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.469 0.747 . . . . 0.0 109.28 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.451 ' N ' ' O ' ' A' ' 105' ' ' GLY . 0.3 OUTLIER -67.01 -30.3 70.37 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 110.28 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.438 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.4 OUTLIER -43.61 -38.37 2.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.314 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . 0.475 ' CG1' ' O ' ' A' ' 106' ' ' ILE . 14.9 p -46.17 -39.25 3.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.409 1.068 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . 0.444 ' CB ' ' OG1' ' A' ' 98' ' ' THR . . . -59.05 -41.08 87.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.442 1.089 . . . . 0.0 109.242 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.438 ' N ' ' O ' ' A' ' 108' ' ' LYS . 2.7 tt0 -69.51 -31.88 70.4 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.522 1.139 . . . . 0.0 110.328 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.09 -36.14 66.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.298 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 3.0 t -75.07 -31.92 25.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.557 1.16 . . . . 0.0 109.323 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.2 -39.11 65.82 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.431 1.082 . . . . 0.0 111.037 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -75.31 -33.8 61.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -61.44 -53.37 57.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -69.05 76.85 0.33 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -93.6 46.97 1.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.573 1.171 . . . . 0.0 109.282 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 6.8 m120 -106.9 -57.94 2.0 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.272 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 125.89 54.54 0.16 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.461 1.101 . . . . 0.0 111.037 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 8.8 p-10 -143.87 -49.11 0.29 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.56 0.8 . . . . 0.0 109.233 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 93.84 15.84 47.53 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.567 1.167 . . . . 0.0 110.983 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.52 ' CE2' HG23 ' A' ' 93' ' ' THR . 10.4 m-85 -128.72 168.48 15.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 0.784 . . . . 0.0 111.017 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . 0.408 ' CG2' ' O ' ' A' ' 123' ' ' TYR . 37.5 pt -152.95 176.86 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 3.1 p -132.44 -174.07 3.35 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 0.0 110.377 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 4.0 mp -74.92 -57.03 4.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 109.339 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 2.9 tm-20 -59.44 -47.32 85.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.394 179.918 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . 0.404 ' O ' ' HG3' ' A' ' 131' ' ' GLU . 30.2 tt0 -56.56 -39.85 74.15 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 110.289 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . 0.749 ' CE2' ' CZ ' ' A' ' 81' ' ' TYR . 38.8 t80 -71.15 -31.07 67.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.499 1.124 . . . . 0.0 111.003 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 10.0 tt -68.96 -60.2 2.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . 0.441 ' OE1' ' N ' ' A' ' 132' ' ' PHE . 1.1 pp20? -51.79 -51.5 55.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.113 . . . . 0.0 110.245 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . 0.441 ' N ' ' OE1' ' A' ' 131' ' ' GLU . 0.2 OUTLIER -40.77 -36.75 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.996 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 16.2 t -53.45 -41.95 66.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.562 1.164 . . . . 0.0 110.059 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . 0.41 ' N ' ' O ' ' A' ' 131' ' ' GLU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 CA-C-O 120.591 0.234 . . . . 0.0 111.053 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -45.86 -59.74 2.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.427 1.08 . . . . 0.0 109.251 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -74.02 -37.72 64.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 110.346 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -53.08 -54.05 41.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.38 179.951 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.4 mp -42.24 -60.0 1.61 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.097 . . . . 0.0 109.303 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.737 ' CZ ' ' CG ' ' A' ' 58' ' ' PHE . 2.7 t80 -47.01 -32.42 3.92 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.512 1.133 . . . . 0.0 110.941 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -75.05 -52.29 11.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -46.19 -54.22 9.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.445 1.091 . . . . 0.0 110.237 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 1.7 mp -53.11 -35.13 22.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.436 1.085 . . . . 0.0 109.302 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.9 t0 -72.31 60.33 0.44 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.274 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 79.1 t -45.49 -32.93 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.566 1.166 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.7 m120 -53.26 -58.15 8.08 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.12 46.05 2.29 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.545 1.153 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -109.74 -32.5 7.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 0.726 . . . . 0.0 109.349 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 92.05 35.96 6.52 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.545 1.153 . . . . 0.0 110.938 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -145.42 162.78 36.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 0.759 . . . . 0.0 109.32 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.692 ' CG2' ' CZ ' ' A' ' 6' ' ' PHE . 2.1 t -128.27 163.63 32.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' SER . . . . . 0.492 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 9.2 p -132.83 162.98 30.11 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.465 1.103 . . . . 0.0 109.993 179.903 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.545 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 44.3 p90 -49.64 -41.71 43.19 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.598 1.186 . . . . 0.0 111.004 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.545 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 0.6 OUTLIER -73.36 -33.36 65.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 110.319 179.957 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -73.93 -48.42 30.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.26 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.464 HG11 ' CD2' ' A' ' 38' ' ' LEU . 14.9 p -58.01 -50.8 76.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.428 ' N ' HG11 ' A' ' 22' ' ' VAL . 16.3 ptpt -59.32 -44.72 92.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.143 . . . . 0.0 109.296 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.417 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -59.73 -38.01 80.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 26.5 t80 -64.58 -59.32 4.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 111.009 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -56.11 -37.93 51.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 42.3 m -59.47 -31.32 69.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.522 1.139 . . . . 0.0 110.01 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -62.08 -30.01 70.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.157 . . . . 0.0 109.289 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.0 mttt -118.36 20.16 13.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 0.0 109.358 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -147.97 -171.89 3.93 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.527 1.142 . . . . 0.0 110.302 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.574 ' O ' ' N ' ' A' ' 33' ' ' LYS . . . -97.27 107.03 19.46 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.503 ' O ' ' HB3' ' A' ' 33' ' ' LYS . 1.0 OUTLIER -33.61 92.85 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.329 179.958 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.574 ' N ' ' O ' ' A' ' 31' ' ' ALA . 0.0 OUTLIER 178.91 -33.55 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.335 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.454 ' N ' ' HG3' ' A' ' 33' ' ' LYS . 36.3 t30 -48.16 -28.34 2.9 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.558 1.161 . . . . 0.0 109.307 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.506 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 6.4 pt-20 -37.98 -32.7 0.07 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.548 1.155 . . . . 0.0 110.258 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 34' ' ' ASN . 2.3 tt0 -67.83 -61.25 1.96 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 110.294 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 5.1 mp -63.39 -59.04 5.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.545 1.153 . . . . 0.0 109.298 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.464 ' CD2' HG11 ' A' ' 22' ' ' VAL . 1.7 tt -43.04 -59.3 2.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.435 1.085 . . . . 0.0 109.326 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . 0.506 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 2.7 tt0 -45.67 -56.94 4.64 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.474 1.109 . . . . 0.0 110.261 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.15 -48.88 4.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.081 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 5.6 mt -65.19 -57.0 12.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.488 1.118 . . . . 0.0 109.26 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . 0.401 ' HA ' ' CE1' ' A' ' 61' ' ' PHE . 52.4 t80 -39.56 -59.02 1.18 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 111.018 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 43.1 mtpt -55.97 -50.76 69.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.564 1.165 . . . . 0.0 109.286 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 19.7 m -46.18 -47.66 17.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 109.991 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.453 ' O ' ' N ' ' A' ' 47' ' ' ALA . 18.2 mm -75.31 -59.04 3.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . 0.407 ' C ' ' O ' ' A' ' 45' ' ' ILE . 20.5 t0 -40.03 97.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.35 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -89.83 -18.37 26.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.5 t0 -74.68 -40.8 61.17 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.433 1.083 . . . . 0.0 109.285 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 82.45 15.89 72.65 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.502 1.126 . . . . 0.0 110.983 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . 0.436 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 8.1 p-10 -80.72 -12.13 59.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.55 0.794 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 78.51 -3.08 64.51 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.522 1.139 . . . . 0.0 110.999 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -124.9 170.28 11.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 0.773 . . . . 0.0 110.234 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . 0.456 ' CD1' ' HB ' ' A' ' 17' ' ' VAL . 1.3 pp -152.31 -178.77 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 0.0 109.284 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -119.92 -175.26 2.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 31.6 mt-30 -56.66 -55.67 31.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -59.47 -59.63 5.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 109.33 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.415 ' CD ' ' CG2' ' A' ' 53' ' ' ILE . 1.7 tt0 -48.24 -35.81 12.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.135 . . . . 0.0 110.24 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.737 ' CG ' ' CZ ' ' A' ' 6' ' ' PHE . 28.1 t80 -73.14 -43.32 61.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 110.966 -179.945 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.74 -43.29 68.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.73 -50.04 47.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . 0.401 ' CE1' ' HA ' ' A' ' 42' ' ' PHE . 2.1 t80 -53.48 -31.38 45.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.581 1.176 . . . . 0.0 111.053 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 27.8 t80 -61.74 -43.7 98.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.443 1.089 . . . . 0.0 110.98 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -72.23 -46.51 34.24 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.529 1.143 . . . . 0.0 111.025 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 84.2 p -70.65 61.13 0.24 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 0.762 . . . . 0.0 110.037 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 24.5 pt -116.9 49.86 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 109.334 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -103.35 121.3 42.48 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 110.317 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 146.92 78.53 0.03 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.445 1.091 . . . . 0.0 110.991 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -137.41 106.2 5.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 0.742 . . . . 0.0 110.257 -179.934 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -164.58 94.22 0.69 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.611 1.195 . . . . 0.0 109.319 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -174.05 -66.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 7.1 m -75.17 -42.53 55.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.426 1.079 . . . . 0.0 109.949 -179.935 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -54.55 -30.28 53.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.357 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -65.12 -42.69 93.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.086 . . . . 0.0 109.347 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.13 -34.92 61.7 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.519 1.137 . . . . 0.0 109.316 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 21.8 mt -67.65 -48.09 77.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.555 1.16 . . . . 0.0 109.272 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -57.57 -55.51 30.08 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.539 1.149 . . . . 0.0 111.012 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.1 tp -51.75 -52.21 50.4 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.504 0.767 . . . . 0.0 109.353 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -51.97 -53.49 40.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.113 . . . . 0.0 109.355 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 9.5 t -48.34 -47.46 14.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.337 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . 0.413 ' O ' ' N ' ' A' ' 83' ' ' LEU . 1.0 OUTLIER -58.66 -54.61 45.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.349 179.96 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.774 ' CE2' ' CD2' ' A' ' 129' ' ' PHE . 0.3 OUTLIER -45.61 -45.84 14.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 111.022 179.904 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.501 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -71.2 -29.74 65.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 -179.981 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . 0.413 ' N ' ' O ' ' A' ' 80' ' ' LEU . 2.7 tt -64.19 -35.91 82.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 109.301 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 84' ' ' MET . . . . . 0.463 ' HE3' ' CG ' ' A' ' 96' ' ' GLU . 0.0 OUTLIER -74.97 -39.37 61.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 111.052 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -69.18 93.16 0.59 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 39.7 t -105.13 49.14 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 109.32 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -135.43 -46.85 0.69 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.22 -179.924 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 105.5 78.26 1.18 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.487 1.117 . . . . 0.0 110.992 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -147.21 -47.06 0.17 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 0.751 . . . . 0.0 109.265 -179.933 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 92.22 34.66 7.01 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.506 1.129 . . . . 0.0 111.007 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -152.11 179.25 8.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 0.748 . . . . 0.0 109.332 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . 0.52 ' N ' ' CD1' ' A' ' 92' ' ' LEU . 0.0 OUTLIER -159.98 165.6 31.68 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.483 1.115 . . . . 0.0 109.339 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 11.2 p -119.91 160.43 22.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.094 . . . . 0.0 110.391 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 2.2 ttpp -54.33 -32.5 56.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -75.36 -33.24 61.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.112 . . . . 0.0 110.292 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . 0.463 ' CG ' ' HE3' ' A' ' 84' ' ' MET . 25.1 tt0 -68.77 -49.11 61.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 110.275 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . 0.423 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.5 OUTLIER -66.49 -44.24 90.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.577 1.173 . . . . 0.0 109.33 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 98' ' ' THR . . . . . 0.423 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 1.8 m -58.49 -39.22 79.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.386 1.054 . . . . 0.0 110.419 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 62.9 p -69.06 -40.3 78.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.018 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 21.7 t80 -62.46 -46.27 89.27 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 1.125 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.52 ' CG ' HG13 ' A' ' 109' ' ' VAL . 18.0 m-85 -75.05 -29.56 60.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.085 . . . . 0.0 110.997 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . 0.4 ' O ' ' C ' ' A' ' 103' ' ' LYS . 1.1 ttpt -39.98 -31.91 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.248 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . 0.424 ' N ' ' C ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -40.02 -43.32 1.54 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 109.333 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . 0.45 ' CB ' HD11 ' A' ' 106' ' ' ILE . 0.0 OUTLIER -93.66 -30.62 14.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 109.625 179.942 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 84.96 25.01 42.53 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.463 1.102 . . . . 0.0 111.028 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . 0.45 HD11 ' CB ' ' A' ' 104' ' ' HIS . 0.1 OUTLIER -77.03 67.42 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.504 0.767 . . . . 0.0 109.257 -179.934 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -40.69 -29.67 0.1 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.146 . . . . 0.0 110.304 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.409 ' N ' ' C ' ' A' ' 106' ' ' ILE . 4.0 tppt? -47.32 -55.94 7.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.284 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . 0.52 HG13 ' CG ' ' A' ' 101' ' ' PHE . 0.8 OUTLIER -51.69 -38.87 22.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . . . . . . . . . . . -58.03 -41.22 82.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -69.39 -34.82 75.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.477 1.111 . . . . 0.0 110.254 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 14.3 mm100 -63.66 -50.02 70.94 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.504 1.127 . . . . 0.0 110.286 -179.91 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 7.1 p -66.01 -35.37 74.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.477 1.111 . . . . 0.0 109.233 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 7.1 ttp -62.68 -40.73 98.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.569 1.168 . . . . 0.0 111.039 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 6.2 mmtt -75.34 -30.51 60.3 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 0.0 109.294 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . 0.411 ' HB3' ' CZ ' ' A' ' 132' ' ' PHE . . . -63.05 -43.55 98.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.297 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 9.0 t0 -93.93 81.84 4.2 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.446 1.091 . . . . 0.0 109.317 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -99.72 26.79 5.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -91.34 -53.82 4.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.342 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 131.25 -29.31 3.5 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.526 1.141 . . . . 0.0 110.959 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -46.95 -65.49 0.56 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 0.775 . . . . 0.0 109.326 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 106.82 26.42 5.82 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.499 1.124 . . . . 0.0 111.004 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.423 ' O ' ' CD1' ' A' ' 123' ' ' TYR . 0.2 OUTLIER -148.76 159.89 43.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 0.743 . . . . 0.0 110.974 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . 0.439 ' CG2' ' N ' ' A' ' 125' ' ' THR . 91.1 mt -146.41 162.3 9.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 109.332 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 125' ' ' THR . . . . . 0.439 ' N ' ' CG2' ' A' ' 124' ' ' ILE . 30.7 p -122.17 175.19 6.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 110.413 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 7.1 mp -67.15 -36.57 82.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 9.2 mm-40 -68.34 -47.19 68.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 64.9 tt0 -68.6 -34.71 76.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.165 . . . . 0.0 110.257 -179.902 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . 0.774 ' CD2' ' CE2' ' A' ' 81' ' ' TYR . 39.5 t80 -70.41 -33.77 71.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 111.041 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 8.5 tt -74.55 -53.7 8.92 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.543 1.152 . . . . 0.0 109.275 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -61.56 -29.65 70.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 110.351 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . 0.411 ' CZ ' ' HB3' ' A' ' 116' ' ' ALA . 26.8 t80 -65.71 -29.69 70.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.147 . . . . 0.0 110.93 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -73.52 -29.78 62.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.967 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 1.4 mp . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.968 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.0 mtt . . . . . 0 N--CA 1.452 -0.35 0 CA-C-O 120.515 0.198 . . . . 0.0 111.034 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -40.6 -37.19 0.68 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.427 1.08 . . . . 0.0 109.314 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 11.0 pt-20 -41.15 -45.92 2.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.453 1.096 . . . . 0.0 110.32 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -68.59 -50.37 52.12 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.552 1.157 . . . . 0.0 109.26 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 8' ' ' GLU . 4.5 mm? -44.12 -57.87 3.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.798 ' CE2' ' CD2' ' A' ' 58' ' ' PHE . 0.1 OUTLIER -39.74 -36.31 0.41 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 111.009 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.8 tmtt? -76.35 -46.23 28.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 109.26 -179.945 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . 0.438 ' N ' ' O ' ' A' ' 5' ' ' LEU . 11.9 tt0 -58.24 -60.81 3.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.304 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -45.22 -30.87 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.249 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.456 ' OD2' ' N ' ' A' ' 16' ' ' ALA . 1.0 OUTLIER -76.26 75.81 3.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.372 179.973 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 68.2 t -63.93 -35.24 72.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 13.5 m120 -46.63 -43.92 17.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 90.84 43.34 4.81 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.464 1.102 . . . . 0.0 110.957 179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -115.04 -41.82 3.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 0.75 . . . . 0.0 109.332 179.95 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 91.96 36.31 6.42 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.507 1.129 . . . . 0.0 111.012 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.456 ' N ' ' OD2' ' A' ' 10' ' ' ASP . . . -136.82 157.15 47.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 0.765 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.548 HG21 ' CE2' ' A' ' 6' ' ' PHE . 29.7 m -127.59 -170.61 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' SER . . . . . 0.436 ' O ' ' N ' ' A' ' 22' ' ' VAL . 18.7 p -157.29 168.3 27.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 109.991 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' TYR . . . . . 0.59 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 51.3 p90 -47.64 -45.93 28.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.951 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.59 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 1.6 tt0 -72.28 -43.27 64.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.492 1.12 . . . . 0.0 110.305 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -63.43 -30.05 71.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 110.324 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.482 HG12 ' CD2' ' A' ' 38' ' ' LEU . 73.1 t -72.98 -60.47 2.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 109.269 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.447 ' N ' HD21 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -56.85 -29.69 63.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.287 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.411 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -70.41 -45.16 66.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.341 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 24.1 t80 -57.7 -55.73 31.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.953 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . 0.41 HG11 ' N ' ' A' ' 27' ' ' SER . 9.7 p -64.5 -31.49 53.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.347 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' SER . . . . . 0.44 ' C ' ' N ' ' A' ' 29' ' ' LYS . 0.2 OUTLIER -45.45 -42.08 10.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.954 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 27' ' ' SER . 5.4 tmtt? -40.33 -29.9 0.09 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.558 1.161 . . . . 0.0 109.294 -179.948 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 27' ' ' SER . 5.5 tttp -81.08 -80.34 0.15 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.8 mmt180 -141.96 -171.55 3.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.36 53.15 1.19 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . 0.532 ' CG2' ' O ' ' A' ' 32' ' ' ILE . 0.1 OUTLIER -87.84 61.39 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.441 1.088 . . . . 0.0 109.329 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.6 mmtt 60.11 35.65 21.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.303 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.451 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 2.2 t-20 -75.13 -28.59 60.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 109.325 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -61.66 -56.1 23.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 110.272 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 28.4 tt0 -51.91 -61.9 1.97 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.18 -60.6 3.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.253 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.482 ' CD2' HG12 ' A' ' 22' ' ' VAL . 1.1 tt -46.65 -30.13 2.19 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.392 1.058 . . . . 0.0 109.306 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -67.27 -52.07 45.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 110.218 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.68 -54.97 30.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.584 1.177 . . . . 0.0 109.301 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.461 ' CG2' ' HA ' ' A' ' 38' ' ' LEU . 8.3 tp -58.61 -58.5 6.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' PHE . . . . . 0.584 ' CE2' ' N ' ' A' ' 19' ' ' TYR . 31.3 t80 -41.39 -61.04 1.12 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.503 1.127 . . . . 0.0 111.02 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 4.1 tttt -47.43 -57.32 5.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.416 1.073 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -44.12 -39.04 4.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 110.004 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 36.5 mm -75.21 -56.04 9.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 0.0 109.352 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -104.73 98.47 8.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.588 1.18 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -127.6 10.51 6.65 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.446 1.091 . . . . 0.0 109.35 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -89.49 35.65 0.82 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.514 1.134 . . . . 0.0 109.274 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 48.44 35.51 15.57 Favored Glycine 0 CA--C 1.528 0.895 0 O-C-N 124.547 1.155 . . . . 0.0 111.063 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -86.77 -47.93 8.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.398 0.705 . . . . 0.0 109.297 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 86.71 -24.21 9.1 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.428 1.08 . . . . 0.0 110.991 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -126.82 178.0 6.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.573 0.808 . . . . 0.0 110.294 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -146.79 174.83 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.6 p30 -119.65 -174.75 2.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 11.2 mt-30 -58.26 -58.32 9.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 110.308 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -53.58 -59.75 4.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.289 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -49.23 -38.84 27.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 1.157 . . . . 0.0 110.309 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.798 ' CD2' ' CE2' ' A' ' 6' ' ' PHE . 4.6 t80 -70.34 -44.64 67.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 110.999 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.35 -45.37 65.68 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.447 1.092 . . . . 0.0 109.254 -179.9 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.3 mmtt -69.35 -52.08 30.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.302 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . 0.449 ' CD1' ' C ' ' A' ' 61' ' ' PHE . 0.1 OUTLIER -46.74 -41.28 14.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.115 . . . . 0.0 111.028 179.923 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' TYR . . . . . 0.412 ' N ' ' CD1' ' A' ' 61' ' ' PHE . 2.5 t80 -49.99 -34.31 20.65 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 1.142 . . . . 0.0 111.002 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 164.14 84.17 0.05 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.503 1.127 . . . . 0.0 111.024 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -38.99 -58.54 1.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 0.766 . . . . 0.0 110.004 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -179.83 -40.34 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.412 1.07 . . . . 0.0 109.327 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -160.06 -177.58 6.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.139 . . . . 0.0 110.321 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -106.67 -157.96 21.48 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.471 1.107 . . . . 0.0 111.006 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 61.6 mt-30 -119.05 170.7 8.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 0.778 . . . . 0.0 110.274 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -105.5 165.66 10.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.102 . . . . 0.0 109.284 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -158.95 -63.31 0.08 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.48 1.112 . . . . 0.0 109.271 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.434 ' O ' ' N ' ' A' ' 74' ' ' LYS . 34.6 p -51.46 -33.87 32.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 109.963 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -46.11 -29.92 1.71 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 65.8 t0 -60.75 -42.67 97.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.356 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' LYS . . . . . 0.434 ' N ' ' O ' ' A' ' 71' ' ' SER . 20.8 pttt -74.63 -34.56 62.8 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.436 1.085 . . . . 0.0 109.318 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . 0.489 ' O ' ' CG2' ' A' ' 79' ' ' VAL . 0.0 OUTLIER -57.0 -29.82 32.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.362 179.913 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -62.28 -58.57 11.99 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.3 tp -60.21 -52.64 64.45 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.535 0.785 . . . . 0.0 109.267 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -44.3 -57.0 3.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.357 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . 0.489 ' CG2' ' O ' ' A' ' 75' ' ' ILE . 79.0 t -50.5 -59.94 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.345 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -41.89 -60.07 1.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.272 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.692 ' CE2' ' CD2' ' A' ' 129' ' ' PHE . 0.5 OUTLIER -46.88 -41.56 15.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 110.998 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.444 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.4 OUTLIER -64.92 -46.18 82.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 0.0 109.294 -179.981 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 30.9 mt -53.78 -55.91 22.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 109.296 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 14.1 mtm -44.74 -55.73 5.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.418 1.074 . . . . 0.0 110.983 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -76.88 95.69 4.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 14.1 p -97.15 -21.01 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.225 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -58.53 -49.45 77.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 104.79 67.88 0.72 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.467 1.104 . . . . 0.0 111.005 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -117.42 -44.59 2.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 0.764 . . . . 0.0 109.269 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 102.41 -36.67 4.12 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.553 1.158 . . . . 0.0 110.98 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 3.6 pttp -119.82 153.78 35.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 0.782 . . . . 0.0 109.307 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 4.0 pp -134.63 173.28 11.84 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.529 1.143 . . . . 0.0 109.308 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 93' ' ' THR . . . . . 0.59 ' CG2' ' CE2' ' A' ' 123' ' ' TYR . 5.5 p -119.65 166.37 13.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.148 . . . . 0.0 110.432 179.918 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.97 -34.95 66.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 -179.924 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -71.9 -38.75 69.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.275 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 19.7 tt0 -59.82 -55.8 29.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 0.0 110.344 179.92 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 97' ' ' VAL . . . . . 0.534 HG22 ' CE2' ' A' ' 101' ' ' PHE . 0.3 OUTLIER -63.82 -36.17 75.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.26 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.5 m -52.18 -56.77 12.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.387 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.1 -53.83 39.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 110.041 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -42.56 -46.94 5.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 111.023 179.903 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.534 ' CE2' HG22 ' A' ' 97' ' ' VAL . 1.8 m-85 -75.08 -38.51 61.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 111.021 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -48.81 -47.35 42.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.329 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.28 -30.88 1.36 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 1.145 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -91.12 -50.56 5.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.572 1.17 . . . . 0.0 109.597 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 129.45 -13.11 5.94 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.48 1.112 . . . . 0.0 110.911 179.916 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 106' ' ' ILE . . . . . 0.534 ' CG2' ' O ' ' A' ' 106' ' ' ILE . 1.2 tt -80.46 67.52 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.571 0.806 . . . . 0.0 109.281 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 107' ' ' GLU . . . . . 0.508 ' O ' ' CB ' ' A' ' 110' ' ' ALA . 9.1 pt-20 -75.77 -28.01 58.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.322 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.411 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.6 OUTLIER -41.51 -61.14 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 109.248 -179.925 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 109' ' ' VAL . . . . . 0.507 HG12 ' CE2' ' A' ' 101' ' ' PHE . 2.6 p -45.22 -36.86 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.289 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 110' ' ' ALA . . . . . 0.508 ' CB ' ' O ' ' A' ' 107' ' ' GLU . . . -57.39 -45.22 84.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.411 ' N ' ' O ' ' A' ' 108' ' ' LYS . 0.1 OUTLIER -73.02 -38.05 66.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.563 1.165 . . . . 0.0 110.375 179.94 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 17.2 tt0 -56.35 -49.82 73.3 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 110.339 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 113' ' ' VAL . . . . . 0.416 HG12 ' N ' ' A' ' 114' ' ' MET . 14.1 p -67.37 -45.19 86.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 114' ' ' MET . . . . . 0.416 ' N ' HG12 ' A' ' 113' ' ' VAL . 0.0 OUTLIER -45.13 -51.09 10.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 -179.948 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 4.1 tttm -75.34 -30.65 60.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.277 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -54.6 -56.11 22.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.358 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 117' ' ' ASP . . . . . 0.479 ' HA ' ' CZ ' ' A' ' 132' ' ' PHE . 13.1 t70 -63.92 -75.42 0.08 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.399 1.062 . . . . 0.0 109.26 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 118' ' ' ALA . . . . . 0.412 ' C ' ' O ' ' A' ' 117' ' ' ASP . . . 39.81 50.58 2.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.318 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -113.45 25.46 11.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 65.15 34.89 90.88 Favored Glycine 0 CA--C 1.531 1.077 0 O-C-N 124.492 1.12 . . . . 0.0 110.95 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 5.8 t0 -140.35 -58.93 0.53 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 0.811 . . . . 0.0 109.281 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 82.74 23.04 56.99 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.526 1.141 . . . . 0.0 110.942 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 123' ' ' TYR . . . . . 0.59 ' CE2' ' CG2' ' A' ' 93' ' ' THR . 6.8 m-85 -122.31 157.4 31.84 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.547 0.792 . . . . 0.0 111.019 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 12.5 pt -138.02 164.56 27.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.551 1.157 . . . . 0.0 109.343 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 125' ' ' THR . . . . . 0.443 ' O ' ' CB ' ' A' ' 129' ' ' PHE . 8.3 p -142.87 -159.98 1.04 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.47 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 28.2 mt -75.1 -57.64 3.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 2.5 mp0 -70.57 -48.55 54.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 0.0 110.272 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . 0.447 ' O ' ' CD1' ' A' ' 132' ' ' PHE . 9.2 tt0 -51.52 -42.18 61.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.576 1.172 . . . . 0.0 110.345 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 129' ' ' PHE . . . . . 0.692 ' CD2' ' CE2' ' A' ' 81' ' ' TYR . 19.2 t80 -72.46 -50.12 28.45 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.48 1.113 . . . . 0.0 111.022 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -49.27 -58.22 5.43 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 109.229 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 37.8 mt-10 -59.5 -43.86 93.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.532 1.145 . . . . 0.0 110.285 -179.92 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 132' ' ' PHE . . . . . 0.479 ' CZ ' ' HA ' ' A' ' 117' ' ' ASP . 0.8 OUTLIER -50.1 -48.65 53.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 111.002 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 44.7 m -44.22 -45.96 8.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.024 179.949 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.5 tm-20 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.43 -45.09 94.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.349 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 52.4 mt -70.03 -56.54 6.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.325 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.696 ' CD1' ' CG ' ' A' ' 58' ' ' PHE . 87.0 t80 -44.2 -41.8 6.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 111.061 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.5 tptt -72.79 -42.71 63.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 10.1 tt0 -50.55 -55.04 17.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 110.314 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.763 HD13 ' CD2' ' A' ' 25' ' ' PHE . 0.7 OUTLIER -57.82 -34.18 47.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.093 . . . . 0.0 109.23 -179.917 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 41.9 t0 -76.35 61.16 1.64 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.309 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 84.4 t -49.9 -30.56 6.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 8.4 m120 -56.13 -50.13 71.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 86.34 49.68 4.1 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.514 1.134 . . . . 0.0 110.963 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 3.1 p-10 -106.19 -20.88 13.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 0.768 . . . . 0.0 109.276 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 91.06 -0.95 76.72 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.594 1.184 . . . . 0.0 110.976 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -123.02 156.97 33.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 0.79 . . . . 0.0 109.34 179.912 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.628 HG22 ' H ' ' A' ' 18' ' ' SER . 1.2 p -119.86 -173.74 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.265 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' SER . . . . . 0.628 ' H ' HG22 ' A' ' 17' ' ' VAL . 28.1 p -141.58 -174.95 4.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.026 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.421 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 44.0 p90 -74.1 -37.18 64.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.591 1.182 . . . . 0.0 110.981 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.449 ' HG3' ' N ' ' A' ' 21' ' ' GLU . 11.8 pt-20 -73.64 -40.21 63.92 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.446 1.091 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.449 ' N ' ' HG3' ' A' ' 20' ' ' GLU . 15.4 mt-10 -63.5 -45.91 88.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.307 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 1.006 ' CG1' HD21 ' A' ' 38' ' ' LEU . 0.3 OUTLIER -62.31 -49.32 84.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 179.941 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.867 ' HG3' HD22 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -51.14 -43.92 61.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -61.49 -51.12 69.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.294 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.763 ' CD2' HD13 ' A' ' 9' ' ' ILE . 1.5 t80 -50.84 -52.71 38.74 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' VAL . . . . . 0.613 HG21 HD13 ' A' ' 38' ' ' LEU . 30.4 m -63.03 -40.27 88.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 6.2 t -55.35 -42.88 74.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.996 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -45.57 -29.89 1.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.73 -75.54 0.23 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 19.1 mmm180 -142.59 -170.89 3.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.286 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -143.07 54.97 1.37 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.311 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.574 HG23 ' O ' ' A' ' 32' ' ' ILE . 8.1 tp -97.78 51.48 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.461 1.101 . . . . 0.0 109.279 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.47 45.21 0.14 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.507 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 7.5 p-10 -73.43 -29.36 62.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -59.29 -48.22 82.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.445 1.091 . . . . 0.0 110.281 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 47.2 tt0 -73.65 -60.76 2.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 110.291 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 2.4 mm? -45.02 -52.82 8.48 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 1.006 HD21 ' CG1' ' A' ' 22' ' ' VAL . 0.7 OUTLIER -56.3 -60.23 3.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 -179.961 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -38.87 -37.51 0.35 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 0.0 110.251 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.91 -55.2 11.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 0.0 109.263 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 17.8 mt -56.58 -60.85 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 109.357 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' PHE . . . . . 0.405 ' CE2' HG12 ' A' ' 53' ' ' ILE . 29.5 t80 -43.76 -56.66 3.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 111.009 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 6.8 mttp -47.21 -51.43 18.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.587 1.18 . . . . 0.0 109.341 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.44 -29.95 70.27 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.945 -179.913 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.9 mm -74.29 -60.1 2.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 109.259 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -57.42 93.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.256 -179.937 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -72.98 -41.56 64.24 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -79.82 -36.35 37.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.258 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 84.22 42.84 7.32 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.468 1.105 . . . . 0.0 110.974 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 6.4 p-10 -79.68 -6.26 56.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 0.756 . . . . 0.0 109.343 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 84.44 -12.69 54.76 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.417 1.073 . . . . 0.0 110.97 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.7 mt-10 -125.06 176.54 6.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 0.781 . . . . 0.0 110.301 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.768 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -148.74 -177.57 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.569 1.168 . . . . 0.0 109.314 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -125.12 -177.58 3.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.536 ' HA ' ' CE2' ' A' ' 6' ' ' PHE . 15.8 pt20 -58.66 -48.16 82.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 110.291 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -51.67 -60.15 3.49 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.441 1.088 . . . . 0.0 109.345 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.768 ' CD ' HG22 ' A' ' 53' ' ' ILE . 41.9 mt-10 -52.07 -41.65 62.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 110.27 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.696 ' CG ' ' CD1' ' A' ' 6' ' ' PHE . 84.4 t80 -66.92 -37.6 84.63 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.606 1.191 . . . . 0.0 110.961 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.81 -45.93 90.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.0 -29.98 61.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.575 1.172 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 5.8 t80 -62.56 -38.81 91.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 110.974 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 9.9 t80 . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.568 1.168 . . . . 0.0 110.993 -179.97 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 66.3 mttt . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 25.8 mm -59.0 -51.04 77.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -48.53 -59.77 6.33 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.533 1.145 . . . . 0.0 111.016 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.481 HD21 ' CE2' ' A' ' 129' ' ' PHE . 10.3 tt -53.14 -53.27 52.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 0.747 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 2.2 mtpm? -43.96 -59.67 2.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 79.1 t -46.06 -57.58 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.616 1.197 . . . . 0.0 109.359 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -45.93 -58.2 3.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.486 ' CD2' ' CD2' ' A' ' 129' ' ' PHE . 16.5 t80 -49.46 -33.47 14.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 111.036 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.44 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -75.09 -35.9 61.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.413 ' O ' HG13 ' A' ' 86' ' ' VAL . 1.7 tp -62.79 -46.03 89.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 7.5 mtt -54.13 -49.25 69.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 110.974 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -74.5 95.84 2.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.529 1.143 . . . . 0.0 109.327 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 86' ' ' VAL . . . . . 0.413 HG13 ' O ' ' A' ' 83' ' ' LEU . 0.9 OUTLIER -104.89 31.22 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.438 1.086 . . . . 0.0 109.331 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -105.25 -46.2 4.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.414 1.071 . . . . 0.0 109.332 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 105.2 67.04 0.69 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.43 1.081 . . . . 0.0 111.024 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -140.82 -49.09 0.43 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 0.766 . . . . 0.0 109.255 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 97.06 28.88 8.35 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.498 1.124 . . . . 0.0 110.98 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -149.59 150.85 32.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 0.736 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 92' ' ' LEU . . . . . 0.55 HD23 ' OE1' ' A' ' 96' ' ' GLU . 0.2 OUTLIER -133.03 164.56 26.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.266 179.904 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 93' ' ' THR . . . . . 0.486 HG22 ' CD2' ' A' ' 123' ' ' TYR . 14.4 p -119.96 166.99 12.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.47 1.106 . . . . 0.0 110.31 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 94' ' ' LYS . . . . . 0.439 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -65.52 -37.39 86.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.115 . . . . 0.0 109.312 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.43 -43.73 63.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.13 . . . . 0.0 110.247 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.55 ' OE1' HD23 ' A' ' 92' ' ' LEU . 23.9 tt0 -64.62 -53.9 40.3 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.457 1.098 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -58.63 -40.06 78.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 98' ' ' THR . . . . . 0.439 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 15.7 m -67.1 -30.75 70.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.409 1.068 . . . . 0.0 110.398 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -72.34 -37.11 68.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.957 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -75.25 -41.17 58.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.103 . . . . 0.0 110.959 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.604 ' CD2' HG11 ' A' ' 109' ' ' VAL . 1.9 m-85 -73.28 -30.03 63.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 111.039 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 1.5 tptp -45.1 -37.57 4.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 109.361 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -50.61 -39.16 49.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 104' ' ' HIS . . . . . 0.422 ' N ' ' O ' ' A' ' 101' ' ' PHE . 1.9 t-80 -78.91 -48.27 14.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 0.0 109.671 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 103.0 15.42 24.02 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.516 1.135 . . . . 0.0 110.966 179.926 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.506 ' O ' HG12 ' A' ' 109' ' ' VAL . 9.4 tp -85.84 58.16 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.53 0.783 . . . . 0.0 109.274 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.625 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.2 OUTLIER -42.39 -32.69 0.55 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.579 1.174 . . . . 0.0 110.304 179.982 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 108' ' ' LYS . . . . . 0.406 ' O ' ' N ' ' A' ' 111' ' ' GLU . 4.1 tptm -45.99 -52.93 10.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.577 1.173 . . . . 0.0 109.302 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 109' ' ' VAL . . . . . 0.604 HG11 ' CD2' ' A' ' 101' ' ' PHE . 2.4 p -48.42 -35.28 5.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.539 1.15 . . . . 0.0 109.288 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.625 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -64.46 -39.44 93.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.328 179.912 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 108' ' ' LYS . 4.1 tt0 -71.47 -39.54 70.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.131 . . . . 0.0 110.275 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -67.41 -37.17 82.64 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 4.9 t -70.76 -39.48 75.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -64.62 -39.57 93.93 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.499 1.124 . . . . 0.0 110.991 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 15.5 mttt -75.17 -30.89 60.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -62.66 -42.09 99.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.42 1.075 . . . . 0.0 109.308 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 117' ' ' ASP . . . . . 0.517 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 0.2 OUTLIER -41.08 -67.12 0.27 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.559 1.162 . . . . 0.0 109.309 -179.955 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 118' ' ' ALA . . . . . 0.517 ' HB3' ' O ' ' A' ' 117' ' ' ASP . . . 72.43 -60.27 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.325 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 12.5 m120 -42.25 -50.81 4.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.253 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 95.28 57.9 1.18 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.408 1.068 . . . . 0.0 111.032 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 121' ' ' ASP . . . . . 0.436 ' OD2' ' N ' ' A' ' 123' ' ' TYR . 2.8 p-10 -121.9 -47.95 2.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 0.8 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 112.22 14.99 10.17 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.496 1.123 . . . . 0.0 110.984 179.93 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.486 ' CD2' HG22 ' A' ' 93' ' ' THR . 55.4 m-85 -138.54 166.2 24.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 0.739 . . . . 0.0 111.019 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 124' ' ' ILE . . . . . 0.406 HG23 ' O ' ' A' ' 123' ' ' TYR . 25.1 pt -151.0 171.39 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.327 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 9.8 p -133.56 176.78 8.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.433 1.083 . . . . 0.0 110.4 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 126' ' ' LEU . . . . . 0.422 HD12 ' N ' ' A' ' 127' ' ' GLU . 4.1 pp -73.18 -42.88 62.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 127' ' ' GLU . . . . . 0.422 ' N ' HD12 ' A' ' 126' ' ' LEU . 8.5 pt-20 -63.46 -33.12 74.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.309 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 47.1 tt0 -74.27 -36.62 63.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.289 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 129' ' ' PHE . . . . . 0.486 ' CD2' ' CD2' ' A' ' 81' ' ' TYR . 0.7 OUTLIER -67.58 -37.85 83.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.117 . . . . 0.0 110.997 179.962 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 130' ' ' LEU . . . . . 0.783 ' C ' HD13 ' A' ' 130' ' ' LEU . 0.8 OUTLIER -71.66 -56.89 4.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 131' ' ' GLU . . . . . 0.606 ' N ' HD13 ' A' ' 130' ' ' LEU . 15.0 mm-40 -51.54 -38.07 52.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.616 1.197 . . . . 0.0 110.306 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 30.4 t80 -68.56 -31.14 70.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.428 1.08 . . . . 0.0 110.964 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 42.6 p -72.2 -29.91 64.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 110.054 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 134' ' ' LEU . . . . . 0.665 ' O ' HD23 ' A' ' 134' ' ' LEU . 6.9 tt . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.152 . . . . 0.0 109.339 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.422 ' C ' ' N ' ' A' ' 5' ' ' LEU . 10.1 pt-20 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ALA . . . . . 0.408 ' N ' ' HG3' ' A' ' 3' ' ' GLU . . . -40.3 -30.39 0.1 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.548 1.155 . . . . 0.0 109.312 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.422 ' N ' ' C ' ' A' ' 3' ' ' GLU . 0.4 OUTLIER -44.66 -59.27 2.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.1 . . . . 0.0 109.262 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.806 ' CE2' HG23 ' A' ' 17' ' ' VAL . 0.9 OUTLIER -50.99 -32.73 22.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 111.044 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.44 -39.07 68.11 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.466 1.104 . . . . 0.0 109.329 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -61.7 -55.02 34.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 110.291 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.519 HG22 ' O ' ' A' ' 6' ' ' PHE . 1.5 tp -48.39 -31.24 3.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 46.2 t0 -78.32 72.74 4.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.336 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 68.8 t -48.55 -37.07 7.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.441 1.088 . . . . 0.0 109.32 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 8.1 m120 -57.59 -57.05 14.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.344 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 97.24 45.34 2.59 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.532 1.145 . . . . 0.0 111.003 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.669 ' OD2' ' HB3' ' A' ' 16' ' ' ALA . 3.5 p-10 -107.96 -29.12 9.19 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.512 0.772 . . . . 0.0 109.356 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 98.34 39.46 3.71 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.489 1.118 . . . . 0.0 111.03 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.669 ' HB3' ' OD2' ' A' ' 14' ' ' ASP . . . -143.55 163.22 33.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.528 0.781 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.806 HG23 ' CE2' ' A' ' 6' ' ' PHE . 37.4 t -123.42 164.91 20.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 109.325 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' SER . . . . . 0.475 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 9.7 p -141.61 176.55 8.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.983 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.529 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 24.9 p90 -61.22 -41.13 96.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.138 . . . . 0.0 110.97 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.529 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 3.1 tt0 -75.55 -33.46 60.67 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.49 1.119 . . . . 0.0 110.308 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -74.69 -45.41 44.58 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 0.0 110.317 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.837 HG22 HD11 ' A' ' 38' ' ' LEU . 9.9 p -62.2 -46.69 95.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.343 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.426 ' N ' HG13 ' A' ' 22' ' ' VAL . 0.0 OUTLIER -65.74 -36.85 84.75 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.436 1.085 . . . . 0.0 109.245 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -68.08 -33.06 73.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.245 -179.899 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.403 ' CD2' HD13 ' A' ' 9' ' ' ILE . 26.1 t80 -67.21 -60.28 2.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 111.057 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' VAL . . . . . 0.652 HG12 ' O ' ' A' ' 22' ' ' VAL . 2.1 p -57.65 -40.38 75.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.089 . . . . 0.0 109.244 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 43.5 t -40.86 -37.36 0.77 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.458 1.098 . . . . 0.0 110.019 -179.895 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.1 tttp -40.76 -36.96 0.68 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.263 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.04 -81.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.4 mmt180 -134.95 -168.33 2.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.442 1.089 . . . . 0.0 110.288 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.84 57.49 1.22 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 1.161 . . . . 0.0 109.27 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 4.7 pt -92.55 55.9 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.559 1.162 . . . . 0.0 109.364 179.94 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 6.0 mptt 58.34 36.64 25.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.309 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.403 ' C ' ' N ' ' A' ' 36' ' ' GLN . 2.4 p-10 -59.67 -55.89 28.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.36 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.494 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 1.4 pm0 -39.47 -31.9 0.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 110.287 179.919 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.403 ' N ' ' C ' ' A' ' 34' ' ' ASN . 21.3 tt0 -64.29 -61.59 2.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 110.279 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.415 ' O ' ' N ' ' A' ' 40' ' ' LEU . 0.9 OUTLIER -67.85 -58.74 4.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.356 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.837 HD11 HG22 ' A' ' 22' ' ' VAL . 0.3 OUTLIER -40.29 -51.05 2.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.505 ' N ' HD23 ' A' ' 38' ' ' LEU . 2.1 tt0 -60.64 -44.14 96.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 110.33 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.415 ' N ' ' O ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -47.8 -52.28 19.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.403 HG22 ' O ' ' A' ' 38' ' ' LEU . 0.2 OUTLIER -72.71 -34.42 47.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 42' ' ' PHE . . . . . . . . . . . . . 21.1 t80 -53.61 -49.78 67.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.423 1.077 . . . . 0.0 110.962 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.49 -44.4 57.94 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 1.147 . . . . 0.0 109.376 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 1.4 t -46.57 -56.02 6.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 0.0 110.006 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -64.13 -41.38 92.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -53.34 103.2 0.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.336 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -87.93 -30.28 20.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 109.225 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 48' ' ' ASP . . . . . 0.427 ' OD1' ' N ' ' A' ' 49' ' ' GLY . 1.0 OUTLIER -87.22 -45.72 10.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.343 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 49' ' ' GLY . . . . . 0.427 ' N ' ' OD1' ' A' ' 48' ' ' ASP . . . 99.19 26.76 8.6 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.525 1.14 . . . . 0.0 111.007 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 8.6 p30 -75.37 -3.09 31.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.5 0.765 . . . . 0.0 109.317 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 52.52 21.67 9.53 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.497 1.123 . . . . 0.0 111.065 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 18.6 mt-10 -140.49 169.85 16.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 0.769 . . . . 0.0 110.296 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.915 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -148.28 -175.09 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.31 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 54' ' ' ASP . . . . . 0.423 ' OD1' ' N ' ' A' ' 55' ' ' GLN . 0.1 OUTLIER -131.96 -174.75 3.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.423 ' N ' ' OD1' ' A' ' 54' ' ' ASP . 53.0 mt-30 -54.51 -54.3 42.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.331 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 26.0 m120 -62.87 -58.75 6.3 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.33 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.915 ' CD ' HG22 ' A' ' 53' ' ' ILE . 0.7 OUTLIER -49.49 -32.53 12.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 110.283 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 10.2 t80 -74.96 -40.38 60.79 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.43 1.081 . . . . 0.0 110.976 -179.939 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.2 -43.19 92.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.248 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 2.6 mtpt -70.94 -59.88 2.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 8.5 t80 -41.33 -40.09 1.59 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.979 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 13.1 t80 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.945 -179.944 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 9.5 mtpt . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.266 -0.642 . . . . 0.0 109.266 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.577 ' O ' HG23 ' A' ' 79' ' ' VAL . 0.9 OUTLIER -63.31 -29.73 47.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.907 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -69.54 -58.15 6.72 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.515 1.134 . . . . 0.0 110.961 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.6 tp -58.18 -29.86 65.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 0.776 . . . . 0.0 109.343 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 1.5 tttt -71.97 -46.55 56.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 79' ' ' VAL . . . . . 0.577 HG23 ' O ' ' A' ' 75' ' ' ILE . 7.7 t -55.76 -50.48 67.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.567 1.167 . . . . 0.0 109.275 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -57.64 -53.44 58.15 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -49.99 -35.2 23.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 110.95 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.439 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 4.4 tmtt? -72.57 -38.42 67.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.0 tt -65.46 -38.38 89.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 84' ' ' MET . . . . . 0.4 ' HB3' ' CZ ' ' A' ' 100' ' ' PHE . 1.2 mmt -59.66 -52.95 63.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 0.0 110.978 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.1 t0 -65.53 94.7 0.19 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 1.17 . . . . 0.0 109.349 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 10.4 p -91.8 -5.61 10.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.442 1.089 . . . . 0.0 109.281 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -71.76 -28.69 63.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 77.64 75.96 0.91 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.495 1.122 . . . . 0.0 110.971 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 89' ' ' ASP . . . . . 0.415 ' OD1' ' N ' ' A' ' 90' ' ' GLY . 0.7 OUTLIER -144.62 -47.86 0.25 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.585 0.815 . . . . 0.0 109.34 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 90' ' ' GLY . . . . . 0.415 ' N ' ' OD1' ' A' ' 89' ' ' ASP . . . 99.06 33.89 5.33 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.534 1.146 . . . . 0.0 111.018 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 91' ' ' LYS . . . . . 0.648 ' C ' HD12 ' A' ' 92' ' ' LEU . 0.0 OUTLIER -152.36 154.48 35.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 0.79 . . . . 0.0 109.303 -179.92 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 92' ' ' LEU . . . . . 0.648 HD12 ' C ' ' A' ' 91' ' ' LYS . 3.9 mp -133.84 159.82 39.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.108 . . . . 0.0 109.356 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 3.4 p -120.15 -177.3 3.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 110.433 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.8 -29.79 63.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -75.02 -41.95 58.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.34 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.569 ' O ' ' CD2' ' A' ' 100' ' ' PHE . 15.1 mt-10 -72.56 -34.24 67.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.506 1.129 . . . . 0.0 110.3 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 97' ' ' VAL . . . . . 0.544 HG11 HG21 ' A' ' 113' ' ' VAL . 2.3 t -73.3 -46.59 49.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 22.5 m -69.55 -30.85 68.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.422 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 29.7 t -72.33 -43.02 64.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 110.038 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.569 ' CD2' ' O ' ' A' ' 96' ' ' GLU . 4.7 m-85 -66.82 -40.57 88.08 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 111.027 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.423 ' O ' ' N ' ' A' ' 104' ' ' HIS . 2.6 m-85 -74.31 -30.05 61.89 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.489 1.118 . . . . 0.0 111.01 179.928 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -43.88 -38.72 3.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 109.288 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.0 -40.48 14.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.095 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 104' ' ' HIS . . . . . 0.423 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -77.03 -52.25 9.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.585 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 125.36 -10.23 7.73 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.509 1.131 . . . . 0.0 110.988 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.528 HG23 ' O ' ' A' ' 106' ' ' ILE . 20.8 tt -68.8 78.11 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.543 0.79 . . . . 0.0 109.355 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -70.22 -31.01 68.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.305 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 108' ' ' LYS . . . . . 0.454 ' CE ' HG13 ' A' ' 106' ' ' ILE . 0.1 OUTLIER -48.99 -30.95 6.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.411 1.069 . . . . 0.0 109.265 -179.963 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 109' ' ' VAL . . . . . . . . . . . . . 2.7 p -51.13 -30.11 9.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.263 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 110' ' ' ALA . . . . . . . . . . . . . . . -66.81 -39.24 87.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.548 1.155 . . . . 0.0 109.289 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 6.8 tp10 -69.1 -40.22 78.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 110.329 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 3.3 tp-100 -65.05 -41.68 94.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.408 1.068 . . . . 0.0 110.312 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 113' ' ' VAL . . . . . 0.544 HG21 HG11 ' A' ' 97' ' ' VAL . 5.7 t -68.28 -35.87 72.79 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 O-C-N 124.532 1.145 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -65.65 -39.62 91.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.982 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 19.8 mmtt -75.15 -30.18 60.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.41 -43.44 77.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -68.0 79.74 0.22 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.154 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -80.17 -44.06 20.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 0.0 109.311 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 2.7 p30 -50.31 -42.45 52.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 86.37 114.68 0.9 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.542 1.151 . . . . 0.0 111.023 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 27.2 p-10 -178.36 -42.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 0.763 . . . . 0.0 109.243 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 122' ' ' GLY . . . . . 0.429 ' C ' ' CD2' ' A' ' 123' ' ' TYR . . . 95.08 35.59 5.74 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.512 1.132 . . . . 0.0 110.939 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.429 ' CD2' ' C ' ' A' ' 122' ' ' GLY . 93.4 m-85 -158.14 158.08 33.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.55 0.794 . . . . 0.0 110.991 179.924 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 124' ' ' ILE . . . . . 0.409 HG23 ' C ' ' A' ' 123' ' ' TYR . 10.6 pt -151.12 177.99 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 31.3 p -136.92 -177.32 4.7 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 0.0 110.357 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -75.04 -38.62 61.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -68.71 -43.24 76.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 110.289 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 128' ' ' GLU . . . . . 0.44 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 38.1 tt0 -66.42 -34.3 77.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.31 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 49.6 t80 -73.55 -34.93 65.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 111.01 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 8.9 tt -70.9 -55.28 8.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.15 . . . . 0.0 109.319 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.18 -36.86 78.54 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 0.0 110.287 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 132' ' ' PHE . . . . . 0.44 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 41.4 t80 -63.18 -31.98 73.25 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.478 1.111 . . . . 0.0 110.971 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 47.8 t -71.34 -35.86 71.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 1.152 . . . . 0.0 110.008 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.31 -0.255 . . . . 0.0 110.31 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -59.46 -48.88 79.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.425 ' O ' ' N ' ' A' ' 8' ' ' GLU . 5.8 mt -40.72 -60.23 1.2 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.53 1.144 . . . . 0.0 109.33 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.748 ' CD1' ' CE1' ' A' ' 58' ' ' PHE . 1.9 t80 -47.99 -35.53 11.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.143 . . . . 0.0 110.98 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 4' ' ' ALA . 5.1 tmtt? -73.69 -31.27 63.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.433 1.083 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' GLU . . . . . 0.425 ' N ' ' O ' ' A' ' 5' ' ' LEU . 9.7 tt0 -69.78 -60.21 2.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 110.237 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.536 HG21 ' CD2' ' A' ' 25' ' ' PHE . 0.5 OUTLIER -42.63 -31.81 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 109.27 -179.932 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -76.19 71.19 2.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.26 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 76.9 t -72.46 -30.82 35.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 109.275 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 13.9 p30 -61.88 -26.34 68.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.402 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 79.16 96.15 0.28 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.438 1.086 . . . . 0.0 111.028 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 27.1 t0 -153.12 -47.96 0.1 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.489 0.758 . . . . 0.0 109.306 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 97.69 -2.81 60.61 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.457 1.098 . . . . 0.0 110.988 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.44 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -122.0 161.12 23.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.451 0.736 . . . . 0.0 109.335 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.559 HG13 ' N ' ' A' ' 18' ' ' SER . 1.0 OUTLIER -121.05 169.6 12.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.127 . . . . 0.0 109.328 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 18' ' ' SER . . . . . 0.559 ' N ' HG13 ' A' ' 17' ' ' VAL . 20.7 p -136.08 176.67 8.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.484 1.115 . . . . 0.0 109.992 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.474 ' C ' ' CD1' ' A' ' 19' ' ' TYR . 0.3 OUTLIER -56.9 -43.05 80.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 111.009 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.465 ' O ' ' HB2' ' A' ' 24' ' ' ALA . 7.8 mt-10 -76.11 -33.38 59.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -72.86 -44.07 61.81 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.498 ' O ' HG12 ' A' ' 26' ' ' VAL . 10.0 p -64.83 -46.12 92.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.578 1.174 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.415 ' N ' HG13 ' A' ' 22' ' ' VAL . 0.0 OUTLIER -67.46 -32.76 73.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.57 1.169 . . . . 0.0 109.355 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.465 ' HB2' ' O ' ' A' ' 20' ' ' GLU . . . -70.44 -39.54 74.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.536 ' CD2' HG21 ' A' ' 9' ' ' ILE . 35.9 t80 -63.13 -59.13 5.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 110.965 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' VAL . . . . . 0.498 HG12 ' O ' ' A' ' 22' ' ' VAL . 7.6 p -55.17 -42.73 67.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 16.0 t -45.03 -35.84 3.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.05 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.5 tttt -43.87 -29.48 0.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -74.5 -75.32 0.16 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 109.297 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.433 ' HB3' ' NH1' ' A' ' 30' ' ' ARG . 5.1 mmm180 -128.38 -170.59 2.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.242 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -148.29 51.8 1.01 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 4.8 mm -109.02 -70.58 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 7.6 mttt -133.0 34.24 3.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 5.9 p-10 -65.44 -49.25 69.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 1.086 . . . . 0.0 109.273 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -62.49 -39.74 94.44 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.481 1.113 . . . . 0.0 110.332 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 7.1 tp60 -70.8 -59.89 2.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.223 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 3.9 tt -50.76 -57.17 9.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.575 1.172 . . . . 0.0 109.292 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.473 HD11 ' CG1' ' A' ' 22' ' ' VAL . 0.9 OUTLIER -51.52 -61.23 2.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 109.336 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 58.9 tt0 -40.76 -43.83 2.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.421 1.075 . . . . 0.0 110.368 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.05 -59.96 4.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.355 179.922 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.404 ' N ' HD13 ' A' ' 41' ' ' ILE . 5.6 mm -48.07 -60.43 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.225 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 42' ' ' PHE . . . . . 0.447 ' O ' ' N ' ' A' ' 45' ' ' ILE . 18.0 t80 -47.37 -59.41 3.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 111.019 -179.92 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -44.42 -43.13 7.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.534 1.146 . . . . 0.0 109.356 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 4.6 m -63.47 -38.81 92.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 109.981 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.655 HD13 ' CD2' ' A' ' 61' ' ' PHE . 18.5 mt -74.91 -60.2 2.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.432 1.083 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -42.54 105.72 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -98.39 -33.84 10.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -82.3 -47.75 12.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.42 1.075 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 103.27 28.69 6.0 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.512 1.132 . . . . 0.0 110.977 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -75.79 -21.49 57.32 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.469 0.746 . . . . 0.0 109.317 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 69.94 29.34 70.88 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.498 1.124 . . . . 0.0 110.999 179.9 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 11.1 mt-10 -136.7 174.49 10.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 0.767 . . . . 0.0 110.272 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.573 ' CD1' ' CD2' ' A' ' 61' ' ' PHE . 17.3 mt -148.29 162.42 6.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 0.0 109.253 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 54' ' ' ASP . . . . . 0.476 ' N ' ' CG2' ' A' ' 53' ' ' ILE . 2.5 p30 -132.85 -174.47 3.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.253 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 77.9 mt-30 -57.66 -52.84 63.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 0.0 110.232 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 -63.38 -60.48 3.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -46.91 -40.48 14.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 110.349 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.748 ' CE1' ' CD1' ' A' ' 6' ' ' PHE . 22.0 t80 -66.69 -42.19 86.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 110.995 179.928 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -56.27 -44.28 79.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.17 -31.42 60.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.543 1.152 . . . . 0.0 109.279 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 61' ' ' PHE . . . . . 0.655 ' CD2' HD13 ' A' ' 45' ' ' ILE . 10.7 t80 -61.87 -47.5 84.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 110.994 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 12.4 t80 . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.454 1.097 . . . . 0.0 111.034 179.973 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 1.4 mttp . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.507 ' O ' HG23 ' A' ' 79' ' ' VAL . 41.0 mt -63.46 -29.88 48.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -63.83 -55.19 26.07 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.529 1.143 . . . . 0.0 111.024 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.589 ' O ' HD13 ' A' ' 77' ' ' LEU . 3.5 tm? -64.98 -30.11 71.07 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.473 0.749 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 5.1 tptm -65.11 -43.93 90.4 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 109.347 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 79' ' ' VAL . . . . . 0.507 HG23 ' O ' ' A' ' 75' ' ' ILE . 42.4 t -64.28 -53.17 46.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -49.15 -51.94 29.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.45 1.094 . . . . 0.0 109.337 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 1.7 m-30 -59.92 -35.88 75.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.142 . . . . 0.0 111.032 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.446 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 2.0 tmtt? -66.73 -32.99 74.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 8.9 tp -72.08 -41.68 67.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.574 1.171 . . . . 0.0 109.302 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 29.4 mtt -52.33 -46.06 65.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.443 1.089 . . . . 0.0 110.991 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -71.66 94.14 1.32 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 11.2 p -89.88 -3.85 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.427 1.079 . . . . 0.0 109.255 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -79.97 -23.53 41.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 70.61 61.92 3.89 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.504 1.128 . . . . 0.0 110.991 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -119.83 -41.96 2.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 0.762 . . . . 0.0 109.311 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 101.31 0.1 53.92 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.515 1.135 . . . . 0.0 110.972 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -122.17 163.01 20.29 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.467 0.745 . . . . 0.0 109.25 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 15.4 mt -136.5 161.41 35.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.31 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 93' ' ' THR . . . . . 0.589 HG22 ' HB2' ' A' ' 123' ' ' TYR . 72.1 p -126.34 165.37 19.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.571 1.169 . . . . 0.0 110.461 179.94 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.6 pttt -64.3 -29.96 71.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 95' ' ' GLU . . . . . 0.417 ' O ' ' CB ' ' A' ' 99' ' ' SER . 2.4 tt0 -74.75 -41.07 60.78 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.522 1.139 . . . . 0.0 110.223 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 54.8 tt0 -69.33 -36.83 77.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.243 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 2.4 t -71.85 -58.83 4.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.369 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.1 t -56.76 -29.59 62.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.573 1.171 . . . . 0.0 110.385 179.936 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 99' ' ' SER . . . . . 0.417 ' CB ' ' O ' ' A' ' 95' ' ' GLU . 3.5 m -68.46 -59.23 3.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 0.0 109.946 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -58.82 -36.3 74.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.133 . . . . 0.0 111.022 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.56 ' CD2' HG11 ' A' ' 109' ' ' VAL . 2.8 m-85 -74.98 -29.46 60.91 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.42 1.075 . . . . 0.0 111.014 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 102' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 101' ' ' PHE . 4.7 tttt -40.1 -30.21 0.09 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.267 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 103' ' ' LYS . . . . . 0.43 ' N ' ' C ' ' A' ' 101' ' ' PHE . 0.6 OUTLIER -45.72 -39.6 8.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.546 1.154 . . . . 0.0 109.354 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 1.5 m80 -97.21 -44.21 7.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.107 . . . . 0.0 109.632 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 95.23 21.32 25.29 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.516 1.135 . . . . 0.0 111.042 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.532 HG23 ' O ' ' A' ' 106' ' ' ILE . 0.7 OUTLIER -74.49 79.23 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.498 0.763 . . . . 0.0 109.287 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.745 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 6.8 pt-20 -49.38 -29.91 6.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 110.223 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 2.1 mttt -43.93 -59.98 2.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 109.285 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 109' ' ' VAL . . . . . 0.56 HG11 ' CD2' ' A' ' 101' ' ' PHE . 1.5 t -49.04 -34.46 6.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.327 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.745 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -61.24 -39.9 92.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -73.8 -32.62 63.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 110.339 179.92 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -68.37 -42.38 79.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 110.246 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 14.9 p -72.19 -36.48 56.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.36 -43.65 98.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.088 . . . . 0.0 110.952 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.2 -31.93 61.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.433 1.083 . . . . 0.0 109.265 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 116' ' ' ALA . . . . . 0.43 ' HA ' ' CE1' ' A' ' 132' ' ' PHE . . . -55.55 -47.88 75.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 117' ' ' ASP . . . . . 0.497 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 2.4 t70 -45.46 -66.0 0.46 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 118' ' ' ALA . . . . . 0.497 ' HB3' ' O ' ' A' ' 117' ' ' ASP . . . 71.07 -60.76 0.5 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.566 1.166 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 15.6 m120 -42.23 -50.15 4.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 109.272 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 100.22 41.52 2.78 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.42 1.075 . . . . 0.0 111.002 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -101.28 -58.0 1.97 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 0.741 . . . . 0.0 109.302 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 134.75 -23.1 3.59 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.453 1.095 . . . . 0.0 111.038 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.589 ' HB2' HG22 ' A' ' 93' ' ' THR . 48.0 p90 -126.99 150.41 49.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 0.742 . . . . 0.0 111.022 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 21.8 pt -135.4 -171.39 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 109.228 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 11.3 p -129.74 -175.74 3.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 110.384 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 15.8 mt -75.14 -44.98 43.89 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.428 1.08 . . . . 0.0 109.247 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -63.21 -47.78 81.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.376 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 73.6 tt0 -57.98 -42.58 85.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.325 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 77.6 t80 -69.45 -30.25 68.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 111.017 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 5.7 tp -70.03 -56.27 7.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.343 179.933 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -59.93 -34.45 73.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 110.303 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 132' ' ' PHE . . . . . 0.43 ' CE1' ' HA ' ' A' ' 116' ' ' ALA . 5.0 t80 -57.41 -30.32 64.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 0.0 111.024 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 9.1 p -53.03 -30.59 36.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.119 . . . . 0.0 110.033 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 109.32 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.363 -0.236 . . . . 0.0 110.363 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -42.94 -33.42 0.79 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.335 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.53 HD22 ' CE1' ' A' ' 25' ' ' PHE . 1.6 mt -65.98 -59.02 4.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.607 ' CE2' ' CG2' ' A' ' 17' ' ' VAL . 0.2 OUTLIER -55.7 -32.02 62.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.913 -179.924 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -74.82 -39.11 61.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.568 1.168 . . . . 0.0 109.379 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.6 tt0 -58.88 -49.28 78.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.31 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.51 HG21 HG13 ' A' ' 17' ' ' VAL . 0.4 OUTLIER -46.7 -41.71 5.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 109.296 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 13' ' ' GLY . 8.7 m-20 -65.52 76.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 9' ' ' ILE . 68.9 t -47.41 -36.54 4.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.555 1.159 . . . . 0.0 109.322 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ASN . . . . . 0.44 ' OD1' ' N ' ' A' ' 12' ' ' ASN . 5.6 p-10 -77.89 -33.16 52.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' GLY . . . . . 0.444 ' N ' ' O ' ' A' ' 10' ' ' ASP . . . 76.62 65.43 1.99 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.522 1.139 . . . . 0.0 110.968 179.923 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 25.8 p-10 -107.75 -31.91 7.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 0.745 . . . . 0.0 109.323 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 105.31 28.93 5.31 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.484 1.115 . . . . 0.0 111.052 -179.942 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.668 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -149.21 164.59 34.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.537 0.787 . . . . 0.0 109.339 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.664 HG12 ' HB3' ' A' ' 21' ' ' GLU . 0.2 OUTLIER -121.62 -172.44 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 109.297 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 18' ' ' SER . . . . . 0.44 ' O ' HG23 ' A' ' 22' ' ' VAL . 24.4 p -157.29 169.44 24.75 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.521 1.138 . . . . 0.0 109.973 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.522 ' N ' ' CZ ' ' A' ' 42' ' ' PHE . 6.3 t80 -52.5 -46.1 66.49 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 0.0 110.939 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.409 ' CG ' ' N ' ' A' ' 21' ' ' GLU . 4.0 pt-20 -70.53 -41.16 72.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 110.303 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.664 ' HB3' HG12 ' A' ' 17' ' ' VAL . 6.8 mt-10 -66.08 -34.38 77.93 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 110.275 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.871 HG11 HD13 ' A' ' 38' ' ' LEU . 17.1 t -67.88 -58.95 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.343 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.814 ' HB3' HD21 ' A' ' 38' ' ' LEU . 11.8 pttp -53.63 -34.2 57.71 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.14 -44.27 84.66 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.425 1.078 . . . . 0.0 109.291 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.53 ' CE1' HD22 ' A' ' 5' ' ' LEU . 37.6 t80 -62.47 -56.92 13.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' VAL . . . . . 0.486 HG22 ' HA ' ' A' ' 23' ' ' LYS . 27.9 m -56.51 -43.89 79.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.254 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.436 ' C ' ' N ' ' A' ' 29' ' ' LYS . 46.7 t -40.84 -40.65 1.4 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.015 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 27' ' ' SER . 0.1 OUTLIER -40.21 -30.41 0.1 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.138 . . . . 0.0 109.32 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.436 ' N ' ' C ' ' A' ' 27' ' ' SER . 1.8 tttp -86.56 -77.4 0.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 6.4 mmm180 -146.34 -168.85 3.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 110.29 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -147.7 53.5 1.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.105 . . . . 0.0 109.342 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 5.0 tp -88.55 60.91 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 109.353 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER 57.09 47.39 17.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.582 1.176 . . . . 0.0 109.264 179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.422 ' C ' ' N ' ' A' ' 36' ' ' GLN . 2.0 t-20 -74.8 -43.91 52.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.142 . . . . 0.0 109.276 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.4 pt-20 -39.74 -29.83 0.07 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.118 . . . . 0.0 110.275 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.422 ' N ' ' C ' ' A' ' 34' ' ' ASN . 36.0 tp60 -65.35 -60.17 3.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -67.44 -56.48 9.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.871 HD13 HG11 ' A' ' 22' ' ' VAL . 0.0 OUTLIER -41.29 -53.86 3.13 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.585 1.178 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 25.8 tm0? -61.55 -40.98 96.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.321 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.9 tp -53.99 -52.1 61.82 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.504 1.128 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.825 HD13 ' O ' ' A' ' 41' ' ' ILE . 0.0 OUTLIER -68.74 -34.25 63.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.243 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 42' ' ' PHE . . . . . 0.522 ' CZ ' ' N ' ' A' ' 19' ' ' TYR . 17.3 t80 -54.31 -56.61 16.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 111.008 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.86 -39.41 87.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.112 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 3.4 t -51.27 -52.26 46.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 110.034 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.425 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.9 mm -75.31 -60.08 2.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 24.2 t0 -49.57 95.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.294 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -81.72 -53.01 6.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 48' ' ' ASP . . . . . 0.423 ' N ' ' OD1' ' A' ' 48' ' ' ASP . 0.4 OUTLIER -59.86 -39.57 85.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 84.29 36.29 12.95 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.506 1.129 . . . . 0.0 111.013 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 50' ' ' ASN . . . . . 0.453 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 4.2 p-10 -72.01 -9.57 58.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.402 0.707 . . . . 0.0 109.253 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 75.01 3.41 68.55 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.517 1.136 . . . . 0.0 111.038 -179.939 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 52' ' ' GLU . . . . . 0.436 ' O ' ' ND2' ' A' ' 50' ' ' ASN . 10.7 mt-10 -133.46 163.56 29.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.409 0.711 . . . . 0.0 110.328 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.668 ' O ' ' HB1' ' A' ' 16' ' ' ALA . 0.9 OUTLIER -135.28 177.66 6.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.334 179.942 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -123.35 -172.93 2.61 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.581 ' CG ' ' CE1' ' A' ' 6' ' ' PHE . 83.6 mt-30 -61.56 -45.59 93.5 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.468 1.105 . . . . 0.0 110.384 179.939 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -60.57 -60.1 4.34 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.462 1.101 . . . . 0.0 109.299 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.417 ' HG2' HG21 ' A' ' 45' ' ' ILE . 0.5 OUTLIER -48.39 -38.87 20.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.604 1.19 . . . . 0.0 110.352 179.952 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.405 ' CE2' ' HB2' ' A' ' 6' ' ' PHE . 11.3 t80 -65.75 -42.28 91.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 1.164 . . . . 0.0 111.03 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.82 -42.79 94.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.152 . . . . 0.0 109.287 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -72.19 -30.2 64.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 61' ' ' PHE . . . . . 0.722 ' CE2' HG23 ' A' ' 41' ' ' ILE . 28.0 t80 -65.0 -48.45 73.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 111.031 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 39.0 t80 . . . . . 0 C--N 1.324 -0.542 0 O-C-N 124.571 1.169 . . . . 0.0 111.004 179.937 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 74' ' ' LYS . . . . . 0.406 ' HG3' ' N ' ' A' ' 75' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.76 ' O ' HG23 ' A' ' 79' ' ' VAL . 0.3 OUTLIER -66.2 -29.93 48.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 109.325 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -71.85 -51.88 13.72 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.9 tp -62.33 -34.74 77.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 0.782 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 4.3 ttmm -74.6 -35.24 62.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.361 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 79' ' ' VAL . . . . . 0.76 HG23 ' O ' ' A' ' 75' ' ' ILE . 2.6 t -63.04 -42.69 97.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 0.0 109.347 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -71.27 -50.65 30.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.536 1.147 . . . . 0.0 109.3 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.597 ' CE1' ' CD1' ' A' ' 129' ' ' PHE . 45.7 t80 -49.65 -44.43 47.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 111.057 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.505 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -74.87 -33.64 62.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.347 179.951 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 7.2 tt -62.17 -31.12 71.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.589 1.18 . . . . 0.0 109.336 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 84' ' ' MET . . . . . 0.538 ' SD ' HD21 ' A' ' 92' ' ' LEU . 27.7 ttt -61.87 -49.21 77.13 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.983 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.1 m-20 -54.13 91.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 86' ' ' VAL . . . . . 0.426 ' N ' ' O ' ' A' ' 84' ' ' MET . 8.4 p -91.66 -11.99 9.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.334 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -78.73 -40.46 33.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 94.87 67.18 1.01 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.559 1.162 . . . . 0.0 111.034 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -134.02 -48.9 0.8 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 0.766 . . . . 0.0 109.338 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 90' ' ' GLY . . . . . 0.502 ' CA ' HD11 ' A' ' 126' ' ' LEU . . . 98.31 44.51 2.54 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.538 1.149 . . . . 0.0 111.045 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -159.79 150.8 19.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.531 0.783 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 92' ' ' LEU . . . . . 0.538 HD21 ' SD ' ' A' ' 84' ' ' MET . 1.0 OUTLIER -122.38 171.92 8.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 109.283 -179.944 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.5 p -137.16 171.3 14.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 110.384 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 94' ' ' LYS . . . . . 0.439 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -64.11 -35.59 81.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 18.2 tt0 -69.06 -50.05 51.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 0.0 110.286 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 27.4 mt-10 -60.79 -60.01 4.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 110.347 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 97' ' ' VAL . . . . . 0.489 HG22 ' CE2' ' A' ' 101' ' ' PHE . 0.7 OUTLIER -50.47 -43.61 23.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.078 . . . . 0.0 109.305 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 98' ' ' THR . . . . . 0.439 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 5.2 m -61.98 -35.25 77.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.414 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -70.2 -59.24 3.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.63 1.206 . . . . 0.0 110.023 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -50.22 -40.99 49.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.565 ' CD2' HG21 ' A' ' 109' ' ' VAL . 5.3 m-85 -75.13 -31.25 61.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 111.015 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -42.55 -33.02 0.63 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -48.2 -42.35 29.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.543 1.152 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 87.3 m-70 -81.38 -51.16 8.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.639 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 98.28 19.78 22.36 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.515 1.135 . . . . 0.0 111.003 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 108' ' ' LYS . 47.6 pt -81.4 68.4 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.526 0.78 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.45 ' O ' ' N ' ' A' ' 110' ' ' ALA . 0.0 OUTLIER -39.62 -27.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.276 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 108' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 106' ' ' ILE . 0.1 OUTLIER -49.22 -30.31 6.86 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.444 1.09 . . . . 0.0 109.325 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 109' ' ' VAL . . . . . 0.565 HG21 ' CD2' ' A' ' 101' ' ' PHE . 0.8 OUTLIER -65.13 -33.58 64.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 109.277 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -61.18 -38.95 88.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.326 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -71.83 -45.93 59.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.304 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -61.91 -34.27 75.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.279 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 113' ' ' VAL . . . . . 0.421 HG23 ' O ' ' A' ' 109' ' ' VAL . 15.6 t -70.88 -45.84 71.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.364 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.85 -39.61 78.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 111.006 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 2.1 mptp? -75.39 -32.53 60.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.334 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 116' ' ' ALA . . . . . 0.42 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -56.66 -57.07 13.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.301 179.918 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -65.79 77.71 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 118' ' ' ALA . . . . . 0.42 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -81.32 -36.42 29.78 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.543 1.152 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 1.8 p-10 -58.8 -29.56 66.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 0.0 109.302 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 80.99 110.99 0.32 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.447 1.092 . . . . 0.0 111.03 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 121' ' ' ASP . . . . . 0.41 ' OD1' ' N ' ' A' ' 122' ' ' GLY . 28.7 p-10 -176.91 -44.66 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.464 0.743 . . . . 0.0 109.314 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 122' ' ' GLY . . . . . 0.41 ' N ' ' OD1' ' A' ' 121' ' ' ASP . . . 98.26 35.02 5.15 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.501 1.125 . . . . 0.0 110.963 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 78.3 m-85 -153.69 168.53 25.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.45 0.736 . . . . 0.0 110.926 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 124' ' ' ILE . . . . . 0.446 ' CG2' ' N ' ' A' ' 125' ' ' THR . 1.0 OUTLIER -151.62 163.32 2.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 0.0 109.285 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 125' ' ' THR . . . . . 0.446 ' N ' ' CG2' ' A' ' 124' ' ' ILE . 8.0 p -124.39 -173.05 2.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.412 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 126' ' ' LEU . . . . . 0.502 HD11 ' CA ' ' A' ' 90' ' ' GLY . 0.5 OUTLIER -75.18 -54.51 6.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -55.67 -39.92 71.6 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.442 1.089 . . . . 0.0 110.267 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 70.3 tt0 -69.88 -43.18 72.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 129' ' ' PHE . . . . . 0.597 ' CD1' ' CE1' ' A' ' 81' ' ' TYR . 41.3 t80 -60.18 -32.41 71.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 0.0 111.031 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 1.6 tp -74.11 -59.49 2.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -51.82 -30.72 24.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 110.244 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 36.9 t80 -71.88 -29.87 64.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 110.948 -179.908 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 15.4 p -64.18 -29.84 70.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.968 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.458 1.099 . . . . 0.0 109.28 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.238 -0.282 . . . . 0.0 110.238 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -53.07 -39.43 63.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.7 mp -68.13 -55.92 10.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.557 ' CD1' ' C ' ' A' ' 6' ' ' PHE . 0.7 OUTLIER -45.97 -37.98 7.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.995 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LYS . . . . . 0.426 ' O ' ' N ' ' A' ' 10' ' ' ASP . 2.8 tmtm? -75.89 -50.82 13.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.276 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 -47.89 -41.94 25.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.369 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.569 HG13 ' CD2' ' A' ' 25' ' ' PHE . 2.6 mm -66.44 -31.15 52.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.426 ' N ' ' O ' ' A' ' 7' ' ' LYS . 0.6 OUTLIER -77.78 54.92 1.31 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.299 -179.954 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.407 ' O ' ' C ' ' A' ' 12' ' ' ASN . 67.6 t -43.35 -57.76 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.334 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ASN . . . . . 0.407 ' C ' ' O ' ' A' ' 11' ' ' VAL . 0.6 OUTLIER -39.9 -40.41 0.99 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.279 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 85.33 82.82 1.06 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.428 1.08 . . . . 0.0 111.02 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.4 ' OD1' ' OD1' ' A' ' 12' ' ' ASN . 0.0 OUTLIER -137.31 -48.01 0.58 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 0.777 . . . . 0.0 109.282 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 107.99 31.34 3.63 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.465 1.103 . . . . 0.0 111.041 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.518 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -145.29 167.11 23.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 0.767 . . . . 0.0 109.313 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.476 ' CG2' ' CE2' ' A' ' 6' ' ' PHE . 2.6 t -124.42 165.49 21.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' SER . . . . . 0.911 ' O ' HG12 ' A' ' 22' ' ' VAL . 2.2 p -130.91 169.2 16.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.008 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.406 ' O ' ' HB3' ' A' ' 23' ' ' LYS . 2.7 t80 -55.62 -46.27 77.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.45 1.094 . . . . 0.0 111.009 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.428 ' HG3' ' N ' ' A' ' 21' ' ' GLU . 1.7 pt-20 -74.07 -30.36 62.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 110.3 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.428 ' N ' ' HG3' ' A' ' 20' ' ' GLU . 1.4 tt0 -72.39 -53.04 13.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.29 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.954 HG22 HD11 ' A' ' 38' ' ' LEU . 5.2 p -58.06 -42.17 82.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 109.367 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.467 ' HA ' HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -67.99 -32.67 73.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.541 1.151 . . . . 0.0 109.295 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.455 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -73.38 -30.11 63.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.555 1.159 . . . . 0.0 109.315 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.569 ' CD2' HG13 ' A' ' 9' ' ' ILE . 4.3 t80 -69.44 -57.25 5.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 111.006 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' VAL . . . . . 0.482 HG11 HD13 ' A' ' 38' ' ' LEU . 11.3 p -62.59 -35.26 69.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.48 -40.81 62.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 110.034 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.83 -34.37 0.93 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.43 1.081 . . . . 0.0 109.342 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.8 tttt -74.73 -71.39 0.35 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.359 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 8.9 mmt85 -144.54 -173.22 3.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.108 . . . . 0.0 110.248 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.92 57.43 1.48 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 109.334 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.488 ' O ' HD12 ' A' ' 32' ' ' ILE . 1.3 pp -91.1 55.27 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 53.0 51.92 14.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.402 ' O ' ' C ' ' A' ' 35' ' ' GLU . 1.2 t-20 -75.16 -42.01 56.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.256 -179.917 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.499 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 1.6 tm-20 -38.97 -33.95 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.147 . . . . 0.0 110.33 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -66.54 -61.2 2.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.097 . . . . 0.0 110.281 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 40' ' ' LEU . 0.8 OUTLIER -64.22 -60.49 3.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.954 HD11 HG22 ' A' ' 22' ' ' VAL . 4.2 tt -40.7 -55.67 2.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.499 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 18.1 tm0? -54.98 -40.96 70.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.545 1.153 . . . . 0.0 110.257 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 37' ' ' LEU . 0.3 OUTLIER -61.03 -60.92 3.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 109.33 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 4.9 mt -51.95 -60.63 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.128 . . . . 0.0 109.267 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' PHE . . . . . 0.486 ' CE1' ' OD2' ' A' ' 46' ' ' ASP . 32.0 t80 -40.06 -56.45 1.86 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 0.0 111.01 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -53.17 -48.68 67.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 9.1 t -53.05 -52.11 59.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 110.024 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.446 ' O ' ' N ' ' A' ' 47' ' ' ALA . 78.9 mt -64.89 -60.04 3.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 0.0 109.321 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 46' ' ' ASP . . . . . 0.486 ' OD2' ' CE1' ' A' ' 42' ' ' PHE . 0.8 OUTLIER -48.53 94.48 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -80.37 -42.08 23.49 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -74.18 -40.33 62.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 87.57 29.69 20.81 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.515 1.134 . . . . 0.0 111.019 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 4.7 p30 -66.58 -10.53 46.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 0.759 . . . . 0.0 109.331 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 79.23 -4.51 62.57 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.5 1.125 . . . . 0.0 111.061 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 52' ' ' GLU . . . . . 0.403 ' CB ' ' O ' ' A' ' 17' ' ' VAL . 1.8 mp0 -131.05 169.85 15.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 0.804 . . . . 0.0 110.28 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.518 ' O ' ' HB1' ' A' ' 16' ' ' ALA . 0.7 OUTLIER -143.21 -173.69 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.107 . . . . 0.0 109.272 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 14.3 p30 -130.02 177.98 6.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.317 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.449 ' HA ' ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -55.16 -30.0 58.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.238 -179.935 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 43.3 t-20 -70.98 -60.57 2.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -58.85 -32.46 69.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 110.364 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.408 ' HB2' HD12 ' A' ' 53' ' ' ILE . 57.4 t80 -71.52 -37.14 71.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 110.955 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -65.71 -47.39 75.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.581 1.175 . . . . 0.0 109.314 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.53 -38.48 77.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -60.81 -52.27 65.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 111.022 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 61.2 t80 . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.471 1.107 . . . . 0.0 110.945 179.97 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.725 ' O ' HG23 ' A' ' 79' ' ' VAL . 2.7 pt -63.32 -29.84 48.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.25 -179.904 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -62.58 -58.03 13.97 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.505 1.128 . . . . 0.0 111.012 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.87 ' O ' HD13 ' A' ' 77' ' ' LEU . 1.2 tm? -61.39 -33.9 74.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.319 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 12.0 tmtt? -61.67 -54.29 44.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.339 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 79' ' ' VAL . . . . . 0.725 HG23 ' O ' ' A' ' 75' ' ' ILE . 79.3 t -53.22 -59.1 1.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.346 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -43.66 -59.71 2.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.412 ' CE1' HD11 ' A' ' 77' ' ' LEU . 0.3 OUTLIER -45.42 -45.15 12.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.158 . . . . 0.0 111.093 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.472 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -64.22 -37.26 86.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.272 179.965 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.89 -49.21 77.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.576 1.173 . . . . 0.0 109.296 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 84' ' ' MET . . . . . 0.402 ' HG2' ' CE1' ' A' ' 100' ' ' PHE . 0.0 OUTLIER -53.39 -50.59 64.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 111.016 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -58.26 93.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.252 -179.945 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 7.4 p -82.26 -10.34 12.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -74.41 -33.89 63.12 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 78.28 72.07 1.18 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.575 1.172 . . . . 0.0 110.998 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -136.45 -47.19 0.62 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.514 0.773 . . . . 0.0 109.258 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 104.59 22.26 8.66 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.443 1.089 . . . . 0.0 110.995 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 91' ' ' LYS . . . . . 0.413 ' O ' HD12 ' A' ' 92' ' ' LEU . 3.4 pttt -140.33 173.63 11.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 0.768 . . . . 0.0 109.274 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 92' ' ' LEU . . . . . 0.413 HD12 ' O ' ' A' ' 91' ' ' LYS . 0.3 OUTLIER -154.48 167.74 29.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 109.228 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.6 p -126.91 174.52 8.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 110.357 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.91 -31.09 71.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.577 1.173 . . . . 0.0 109.281 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -74.09 -38.44 63.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 110.341 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 39.3 tt0 -74.84 -44.92 46.55 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.399 1.062 . . . . 0.0 110.377 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 97' ' ' VAL . . . . . 0.421 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.4 OUTLIER -61.58 -44.48 98.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.606 1.191 . . . . 0.0 109.284 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 98' ' ' THR . . . . . 0.482 ' O ' ' CG ' ' A' ' 102' ' ' LYS . 6.5 t -73.13 -29.96 63.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.387 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 3.7 m -69.62 -40.25 76.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.041 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.402 ' CE1' ' HG2' ' A' ' 84' ' ' MET . 4.8 m-85 -75.2 -46.89 31.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.551 1.157 . . . . 0.0 111.003 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.481 ' CE2' HG21 ' A' ' 109' ' ' VAL . 6.2 m-85 -68.15 -29.92 68.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.14 . . . . 0.0 110.968 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 102' ' ' LYS . . . . . 0.482 ' CG ' ' O ' ' A' ' 98' ' ' THR . 0.1 OUTLIER -42.75 -37.97 1.94 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.098 . . . . 0.0 109.328 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.46 -40.82 8.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 109.322 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -81.7 -51.14 8.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.13 . . . . 0.0 109.553 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 95.42 11.66 55.38 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.49 1.119 . . . . 0.0 111.021 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 108' ' ' LYS . 42.3 pt -68.58 74.66 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 0.761 . . . . 0.0 109.32 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.747 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.0 OUTLIER -39.26 -28.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.115 . . . . 0.0 110.314 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 108' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 106' ' ' ILE . 0.0 OUTLIER -48.85 -54.5 15.0 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 109' ' ' VAL . . . . . 0.832 ' O ' HG23 ' A' ' 113' ' ' VAL . 0.5 OUTLIER -47.33 -30.31 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 -179.952 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.747 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -64.45 -42.5 95.93 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.445 1.091 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.419 ' N ' ' O ' ' A' ' 108' ' ' LYS . 0.4 OUTLIER -68.08 -46.45 70.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.105 . . . . 0.0 110.247 -179.976 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 61.9 mt-30 -63.6 -29.78 70.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 110.259 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 113' ' ' VAL . . . . . 0.832 HG23 ' O ' ' A' ' 109' ' ' VAL . 32.0 t -72.15 -45.1 63.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.418 1.074 . . . . 0.0 109.249 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 12.4 mtp -61.26 -40.65 94.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 111.024 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.33 -30.19 60.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 116' ' ' ALA . . . . . 0.494 ' HB2' ' CZ ' ' A' ' 132' ' ' PHE . . . -58.6 -50.23 74.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.272 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -79.94 84.0 5.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.279 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -95.43 -43.24 8.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.342 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 2.1 p30 -53.41 -36.96 62.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 0.0 109.268 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 87.74 107.74 0.95 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 110.954 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -157.56 -47.93 0.07 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 0.746 . . . . 0.0 109.272 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 121.84 -32.8 4.48 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.564 1.165 . . . . 0.0 110.995 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 29.9 p90 -127.14 156.39 41.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.45 0.735 . . . . 0.0 110.987 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 1.9 pt -121.75 -176.51 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 109.318 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 10.9 p -141.49 -172.59 3.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.1 . . . . 0.0 110.427 179.926 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 1.4 mt -74.77 -41.38 60.15 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -67.51 -49.95 61.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.274 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 72.4 tt0 -58.9 -36.59 74.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 110.256 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 129' ' ' PHE . . . . . 0.404 ' CD1' ' C ' ' A' ' 129' ' ' PHE . 6.3 t80 -71.03 -37.93 72.59 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 110.966 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.51 -44.33 96.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.353 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -72.28 -32.07 66.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 110.262 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 132' ' ' PHE . . . . . 0.494 ' CZ ' ' HB2' ' A' ' 116' ' ' ALA . 4.1 t80 -67.77 -35.07 78.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -50.29 -29.78 10.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 110.006 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 2.0 tt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 179.963 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.5 ' OE2' ' HB2' ' A' ' 59' ' ' ALA . 1.5 mt-10 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 3' ' ' GLU . . . -39.55 -30.69 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.299 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.446 ' O ' ' N ' ' A' ' 8' ' ' GLU . 0.0 OUTLIER -61.38 -58.12 9.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.399 1.062 . . . . 0.0 109.301 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.574 ' CE2' ' HB ' ' A' ' 17' ' ' VAL . 0.7 OUTLIER -41.32 -45.12 2.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 110.986 179.956 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.62 -34.96 60.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 0.0 109.248 -179.92 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 5' ' ' LEU . 7.1 tt0 -50.19 -52.07 38.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.459 1.099 . . . . 0.0 110.283 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.556 ' HB ' ' CE2' ' A' ' 25' ' ' PHE . 0.6 OUTLIER -63.33 -29.4 47.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.238 -179.922 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.412 ' CG ' ' O ' ' A' ' 10' ' ' ASP . 17.3 t70 -78.12 55.99 1.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.422 HG23 ' O ' ' A' ' 8' ' ' GLU . 4.9 t -62.53 -31.49 52.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 3.5 p-10 -44.4 -27.13 0.41 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.562 1.164 . . . . 0.0 109.306 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' GLY . . . . . 0.419 ' N ' ' C ' ' A' ' 11' ' ' VAL . . . 79.95 115.37 0.28 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.523 1.14 . . . . 0.0 110.968 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 48.8 t0 -179.21 -39.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 0.782 . . . . 0.0 109.279 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 90.46 -11.0 72.74 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.524 1.14 . . . . 0.0 110.923 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -119.91 161.87 20.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 0.756 . . . . 0.0 109.314 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.649 HG22 ' HB2' ' A' ' 21' ' ' GLU . 1.3 p -120.89 -172.63 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' SER . . . . . 0.645 ' H ' HG22 ' A' ' 17' ' ' VAL . 27.7 p -149.83 -172.36 4.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 110.006 179.912 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.523 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 20.6 p90 -73.2 -35.1 66.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 111.014 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.523 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 3.6 tt0 -76.39 -42.3 44.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.649 ' HB2' HG22 ' A' ' 17' ' ' VAL . 47.7 mt-10 -68.72 -44.7 73.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.096 . . . . 0.0 110.218 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.52 HG13 ' N ' ' A' ' 23' ' ' LYS . 9.4 p -62.44 -52.1 64.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 0.0 109.318 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.885 ' HA ' HD13 ' A' ' 38' ' ' LEU . 36.4 pttt -60.96 -30.31 70.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 109.317 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -72.82 -40.86 65.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.325 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.556 ' CE2' ' HB ' ' A' ' 9' ' ' ILE . 0.6 OUTLIER -59.41 -50.41 74.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.998 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 26' ' ' VAL . . . . . 0.929 HG11 HD12 ' A' ' 38' ' ' LEU . 4.2 p -70.64 -33.47 53.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.449 ' C ' ' N ' ' A' ' 29' ' ' LYS . 30.3 t -63.72 -42.74 97.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.559 1.162 . . . . 0.0 109.987 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 27' ' ' SER . 0.1 OUTLIER -40.17 -29.94 0.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.414 1.071 . . . . 0.0 109.288 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.449 ' N ' ' C ' ' A' ' 27' ' ' SER . 0.6 OUTLIER -76.21 -71.32 0.39 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.232 -179.942 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 1.6 mtt-85 -138.83 -174.18 3.77 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 110.286 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -135.91 67.19 1.48 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.097 . . . . 0.0 109.276 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -98.2 44.67 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.271 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 59.07 38.17 24.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.403 ' O ' ' C ' ' A' ' 35' ' ' GLU . 2.6 p30 -64.51 -41.74 96.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 109.34 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' A' ' 34' ' ' ASN . 2.0 tm-20 -38.83 -42.77 0.86 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.285 179.927 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 7.7 tt0 -68.35 -62.11 1.54 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 110.31 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -49.16 -60.43 2.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.399 1.062 . . . . 0.0 109.27 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.929 HD12 HG11 ' A' ' 26' ' ' VAL . 0.7 OUTLIER -49.2 -41.57 37.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.321 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 17.3 mt-30 -59.8 -34.14 72.65 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.156 . . . . 0.0 110.245 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.27 -61.03 1.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.872 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.579 HG23 ' H ' ' A' ' 42' ' ' PHE . 12.6 tt -56.5 -60.49 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 42' ' ' PHE . . . . . 0.579 ' H ' HG23 ' A' ' 41' ' ' ILE . 35.4 t80 -42.94 -58.21 2.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 110.982 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 22.9 ttpp -55.02 -43.11 73.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -54.67 -60.27 3.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.002 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.402 HD13 ' HA ' ' A' ' 61' ' ' PHE . 2.4 mp -58.52 -48.6 85.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 109.28 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 5.6 t0 -82.91 87.45 6.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.309 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -105.06 -20.51 13.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.235 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 48' ' ' ASP . . . . . 0.403 ' OD1' ' C ' ' A' ' 48' ' ' ASP . 0.6 OUTLIER -60.18 -20.02 56.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 82.78 49.5 5.07 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.546 1.154 . . . . 0.0 110.972 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -101.49 -37.57 8.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.465 0.744 . . . . 0.0 109.308 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 81.19 -7.75 59.59 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.491 1.119 . . . . 0.0 111.035 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 23.5 mt-10 -129.41 172.36 11.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 0.788 . . . . 0.0 110.29 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.477 HG22 ' HB3' ' A' ' 57' ' ' GLU . 0.5 OUTLIER -147.02 177.58 1.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.295 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 54' ' ' ASP . . . . . 0.473 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 2.4 p30 -130.07 -175.55 3.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 59.4 mt-30 -53.01 -52.62 57.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.128 . . . . 0.0 110.336 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 21.4 t30 -66.55 -59.5 3.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 109.227 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.477 ' HB3' HG22 ' A' ' 53' ' ' ILE . 1.5 tt0 -49.6 -30.16 8.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.158 . . . . 0.0 110.346 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.473 ' CB ' ' O ' ' A' ' 54' ' ' ASP . 14.7 t80 -73.91 -45.65 49.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.115 . . . . 0.0 111.036 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.5 ' HB2' ' OE2' ' A' ' 3' ' ' GLU . . . -56.86 -43.93 81.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.454 1.096 . . . . 0.0 109.314 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 10.7 mttt -70.49 -44.87 66.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 1.145 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 61' ' ' PHE . . . . . 0.402 ' HA ' HD13 ' A' ' 45' ' ' ILE . 0.1 OUTLIER -54.47 -35.23 62.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 0.0 110.947 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 5.0 t80 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.996 -179.958 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.346 -0.612 . . . . 0.0 109.346 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.536 ' O ' HG23 ' A' ' 79' ' ' VAL . 23.0 mt -65.95 -31.97 56.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.407 1.067 . . . . 0.0 109.215 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -70.79 -54.14 10.34 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.556 1.16 . . . . 0.0 110.975 -179.901 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.8 tp -59.96 -30.99 69.47 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.462 0.743 . . . . 0.0 109.297 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.47 ' HE2' HD12 ' A' ' 130' ' ' LEU . 7.8 mtmt -73.01 -39.15 66.27 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.108 . . . . 0.0 109.357 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 79' ' ' VAL . . . . . 0.536 HG23 ' O ' ' A' ' 75' ' ' ILE . 2.9 t -60.52 -45.47 96.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.545 1.153 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 80' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 83' ' ' LEU . 0.1 OUTLIER -63.53 -55.94 19.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.291 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.553 ' CE1' ' CE1' ' A' ' 129' ' ' PHE . 0.3 OUTLIER -43.99 -45.57 7.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 111.005 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.48 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -73.32 -30.15 63.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.405 1.066 . . . . 0.0 109.29 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 80' ' ' LEU . 1.0 OUTLIER -64.37 -31.67 72.97 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.325 179.947 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 33.6 mtt -69.8 -47.3 63.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 1.16 . . . . 0.0 110.966 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.8 t0 -80.79 91.7 5.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.102 . . . . 0.0 109.317 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 86' ' ' VAL . . . . . 0.466 ' O ' HG22 ' A' ' 86' ' ' VAL . 14.8 p -105.19 13.23 7.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 109.354 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -91.54 -36.01 13.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 100.11 58.47 0.87 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.478 1.111 . . . . 0.0 111.051 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 37.9 t0 -107.46 -57.46 2.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.534 0.785 . . . . 0.0 109.233 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 90' ' ' GLY . . . . . 0.433 ' O ' HD23 ' A' ' 126' ' ' LEU . . . 113.38 -31.49 6.64 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.493 1.121 . . . . 0.0 110.943 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 91' ' ' LYS . . . . . 0.636 ' C ' HD22 ' A' ' 92' ' ' LEU . 1.7 pttt -119.92 157.71 28.2 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.47 0.747 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 92' ' ' LEU . . . . . 0.636 HD22 ' C ' ' A' ' 91' ' ' LYS . 4.3 mm? -124.46 165.76 17.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 0.0 109.318 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 79.0 p -126.7 179.49 5.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 110.41 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 94' ' ' LYS . . . . . 0.415 ' O ' ' HB ' ' A' ' 98' ' ' THR . 10.1 tmtt? -75.1 -35.93 61.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -73.42 -38.21 65.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 110.243 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.429 ' CD ' ' CD1' ' A' ' 92' ' ' LEU . 85.3 tt0 -72.22 -50.98 23.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.348 179.907 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 97' ' ' VAL . . . . . 0.447 ' CG1' ' N ' ' A' ' 98' ' ' THR . 3.6 p -56.49 -47.84 81.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 98' ' ' THR . . . . . 0.447 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 3.7 t -69.22 -30.05 68.13 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 1.115 . . . . 0.0 110.453 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.22 -45.09 93.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.961 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.7 -40.16 56.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.975 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.856 ' CE2' HG21 ' A' ' 109' ' ' VAL . 1.1 m-85 -63.18 -31.52 72.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.554 1.159 . . . . 0.0 110.974 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 3.0 ttpp -47.0 -42.7 18.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.335 179.921 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -53.86 -34.52 59.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 104' ' ' HIS . . . . . 0.434 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.2 OUTLIER -74.18 -57.5 3.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 109.567 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.41 -35.46 2.41 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.415 1.072 . . . . 0.0 111.028 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.684 ' O ' HG12 ' A' ' 109' ' ' VAL . 12.0 tt -68.17 77.33 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.562 0.801 . . . . 0.0 109.229 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -71.29 -31.42 67.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.241 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 108' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 111' ' ' GLU . 13.1 pttt -44.41 -29.96 0.77 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 109.311 -179.95 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 109' ' ' VAL . . . . . 0.856 HG21 ' CE2' ' A' ' 101' ' ' PHE . 12.4 p -48.43 -34.39 5.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.4 ' HB1' ' HE2' ' A' ' 94' ' ' LYS . . . -63.6 -36.35 83.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.448 ' N ' ' O ' ' A' ' 108' ' ' LYS . 11.4 tp10 -73.78 -35.27 64.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 110.24 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -66.12 -52.98 43.47 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 110.337 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 8.4 p -66.08 -34.48 70.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.44 1.087 . . . . 0.0 109.37 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 21.6 ttm -62.65 -41.16 98.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.507 1.13 . . . . 0.0 111.033 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 8.6 mttt -74.9 -32.15 61.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.319 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.8 -46.49 81.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.364 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 117' ' ' ASP . . . . . 0.405 ' C ' ' N ' ' A' ' 119' ' ' ASN . 21.5 t70 -42.84 -67.72 0.25 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 43.85 29.14 0.28 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 109.346 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 119' ' ' ASN . . . . . 0.405 ' N ' ' C ' ' A' ' 117' ' ' ASP . 24.0 m120 -108.68 -40.93 4.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 102.31 72.76 0.95 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.55 1.156 . . . . 0.0 110.959 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 121' ' ' ASP . . . . . 0.408 ' N ' ' OD1' ' A' ' 121' ' ' ASP . 5.4 p-10 -172.21 -43.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 0.778 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 86.78 21.51 50.22 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.499 1.125 . . . . 0.0 111.02 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 -122.77 166.71 14.51 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 0.746 . . . . 0.0 111.018 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 3.6 tt -156.36 161.01 2.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 25.8 p -129.22 -175.93 3.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 110.441 179.933 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 126' ' ' LEU . . . . . 0.433 HD23 ' O ' ' A' ' 90' ' ' GLY . 0.6 OUTLIER -73.93 -44.99 53.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.565 1.166 . . . . 0.0 109.331 -179.989 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.35 -46.88 84.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.148 . . . . 0.0 110.292 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 44.1 tt0 -60.54 -39.24 87.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 110.324 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 129' ' ' PHE . . . . . 0.553 ' CE1' ' CE1' ' A' ' 81' ' ' TYR . 51.6 t80 -69.61 -32.24 70.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 111.041 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 130' ' ' LEU . . . . . 0.47 HD12 ' HE2' ' A' ' 78' ' ' LYS . 7.9 tt -66.15 -52.78 45.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.279 -179.923 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -65.61 -43.12 90.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 110.338 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 4.1 t80 -52.45 -55.51 21.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -50.32 -31.37 14.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.128 . . . . 0.0 110.046 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.283 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 110.249 -0.278 . . . . 0.0 110.249 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -45.61 -34.3 3.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 109.282 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -47.52 -50.26 23.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.417 1.073 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.815 ' CZ ' HG21 ' A' ' 17' ' ' VAL . 0.6 OUTLIER -57.41 -33.06 67.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 111.03 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.67 -34.56 62.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 109.363 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.6 tt0 -66.81 -59.8 3.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 110.323 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.44 ' O ' HD13 ' A' ' 9' ' ' ILE . 0.4 OUTLIER -44.68 -34.09 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 179.931 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 33.5 t0 -71.23 73.38 0.67 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 70.3 t -48.74 -42.76 13.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 109.259 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.2 m120 -44.58 -48.9 10.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 86.6 56.3 2.27 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.537 1.148 . . . . 0.0 111.024 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.424 ' OD2' ' HB3' ' A' ' 16' ' ' ALA . 3.9 p-10 -115.24 -36.4 4.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 0.762 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 103.59 18.09 15.35 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.462 1.102 . . . . 0.0 110.995 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.424 ' HB3' ' OD2' ' A' ' 14' ' ' ASP . . . -138.29 174.55 10.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 0.77 . . . . 0.0 109.285 -179.94 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.815 HG21 ' CZ ' ' A' ' 6' ' ' PHE . 5.1 m -138.16 -175.9 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 10.6 p -138.63 163.79 31.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 110.027 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.465 ' HA ' ' CE2' ' A' ' 42' ' ' PHE . 6.8 t80 -46.08 -49.09 16.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.577 1.173 . . . . 0.0 111.038 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 15.6 tt0 -65.83 -40.76 92.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.324 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -66.56 -33.33 75.44 Favored 'General case' 0 C--N 1.323 -0.543 0 O-C-N 124.5 1.125 . . . . 0.0 110.235 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.681 ' CG1' HD11 ' A' ' 38' ' ' LEU . 13.0 t -65.27 -57.61 10.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.42 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.3 OUTLIER -61.07 -29.91 70.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.506 1.129 . . . . 0.0 109.22 -179.906 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.42 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -65.43 -43.19 91.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.142 . . . . 0.0 109.304 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -64.74 -47.2 79.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 1.102 . . . . 0.0 110.997 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 2.1 t -61.93 -37.38 78.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 9.4 t -48.99 -29.63 5.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.519 1.137 . . . . 0.0 109.968 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.09 -29.61 68.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.151 . . . . 0.0 109.265 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -74.32 -79.27 0.09 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 2.2 mmt180 -121.56 -168.47 1.69 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.475 1.11 . . . . 0.0 110.297 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -154.69 47.69 0.57 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 0.0 109.295 -179.929 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.52 HG22 ' N ' ' A' ' 33' ' ' LYS . 12.6 mt -100.15 -76.12 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.563 1.164 . . . . 0.0 109.336 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.52 ' N ' HG22 ' A' ' 32' ' ' ILE . 0.0 OUTLIER -137.11 38.89 2.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.251 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.503 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 5.6 p-10 -65.63 -37.02 85.38 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.53 1.144 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.462 ' CD ' ' N ' ' A' ' 36' ' ' GLN . 1.5 pp20? -58.77 -51.9 68.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.339 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.462 ' N ' ' CD ' ' A' ' 35' ' ' GLU . 11.1 tt0 -70.73 -60.56 2.18 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.551 1.157 . . . . 0.0 110.258 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -44.8 -55.34 5.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.681 HD11 ' CG1' ' A' ' 22' ' ' VAL . 3.3 tm? -56.02 -43.25 77.59 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.39 1.056 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 19.9 tt0 -60.54 -31.57 70.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 0.0 110.268 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.427 HD22 ' HA ' ' A' ' 40' ' ' LEU . 0.2 OUTLIER -68.71 -60.83 2.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 179.959 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.466 HG23 ' N ' ' A' ' 42' ' ' PHE . 1.7 tp -54.67 -54.16 25.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.128 . . . . 0.0 109.358 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 42' ' ' PHE . . . . . 0.466 ' N ' HG23 ' A' ' 41' ' ' ILE . 43.2 t80 -46.32 -59.95 2.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 111.034 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 1.6 mttm -50.6 -39.49 50.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.57 1.169 . . . . 0.0 109.358 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.21 -41.56 96.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 109.941 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.452 HD13 ' CD2' ' A' ' 61' ' ' PHE . 92.8 mt -74.47 -60.37 2.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -45.18 103.99 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -99.53 -43.17 6.62 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 109.26 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -72.3 -55.89 6.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 112.22 27.79 3.81 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.419 1.074 . . . . 0.0 111.061 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -76.76 -22.17 54.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 0.79 . . . . 0.0 109.283 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 69.9 20.34 76.02 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.474 1.109 . . . . 0.0 111.044 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -131.22 163.32 28.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 0.765 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.58 HG23 ' HB3' ' A' ' 57' ' ' GLU . 32.8 mt -141.66 152.32 19.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.559 1.162 . . . . 0.0 109.319 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -119.99 -176.02 3.1 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.407 1.067 . . . . 0.0 109.271 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 10.9 pt20 -57.64 -43.49 84.93 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.491 1.119 . . . . 0.0 110.321 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -65.9 -61.16 2.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.58 ' HB3' HG23 ' A' ' 53' ' ' ILE . 2.1 mt-10 -52.97 -33.44 51.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.158 . . . . 0.0 110.368 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 25.0 t80 -66.43 -50.52 63.11 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.443 1.089 . . . . 0.0 111.039 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -55.19 -39.2 69.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 2.3 mmtt -75.09 -30.1 60.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 179.931 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 61' ' ' PHE . . . . . 0.452 ' CD2' HD13 ' A' ' 53' ' ' ILE . 12.5 t80 -61.77 -44.17 97.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.436 1.085 . . . . 0.0 111.027 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 2.3 t80 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 110.969 -179.928 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 44.7 tttp . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -58.52 -36.84 61.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.473 1.108 . . . . 0.0 109.349 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -61.26 -55.5 28.92 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.521 1.138 . . . . 0.0 110.96 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.705 HD11 ' CE1' ' A' ' 129' ' ' PHE . 9.7 tt -63.22 -34.1 76.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 0.726 . . . . 0.0 109.341 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 12.5 tttt -59.76 -45.84 91.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 41.1 t -62.79 -53.19 50.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.58 1.175 . . . . 0.0 109.31 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -48.0 -53.6 15.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.698 ' CE1' HD12 ' A' ' 126' ' ' LEU . 1.2 t80 -59.29 -34.82 72.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.429 1.081 . . . . 0.0 111.096 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.6 tmtt? -65.49 -33.57 76.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -75.03 -35.41 61.94 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.603 1.189 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 1.5 mtm -71.19 -56.36 6.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 111.027 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 85' ' ' ASP . . . . . 0.686 ' CG ' HD21 ' A' ' 92' ' ' LEU . 3.6 m-20 -72.21 62.23 0.48 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 11.0 p -75.95 -6.96 9.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.5 p-10 -89.57 -43.26 10.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.346 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 96.64 56.49 1.16 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.541 1.15 . . . . 0.0 111.005 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -98.4 -52.18 3.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 0.78 . . . . 0.0 109.281 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 120.67 -40.01 2.27 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.534 1.146 . . . . 0.0 110.967 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 91' ' ' LYS . . . . . 0.65 ' C ' HD22 ' A' ' 92' ' ' LEU . 0.0 OUTLIER -120.18 154.77 34.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 0.784 . . . . 0.0 109.301 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 92' ' ' LEU . . . . . 0.686 HD21 ' CG ' ' A' ' 85' ' ' ASP . 3.1 mm? -119.88 171.25 8.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.327 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 30.0 p -129.0 176.04 8.2 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 110.41 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 94' ' ' LYS . . . . . 0.423 ' O ' ' HB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -69.98 -38.58 76.08 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -72.42 -36.84 68.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.151 . . . . 0.0 110.319 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 40.6 tt0 -72.92 -53.34 11.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 110.354 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 97' ' ' VAL . . . . . 0.536 HG22 ' CD2' ' A' ' 101' ' ' PHE . 2.0 p -54.66 -47.03 73.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.305 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 98' ' ' THR . . . . . 0.476 ' O ' ' CB ' ' A' ' 102' ' ' LYS . 3.2 t -70.59 -30.06 66.64 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 110.397 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.8 m -66.77 -43.23 84.6 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 109.97 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -75.17 -52.73 10.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 111.037 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.568 ' CD2' ' CG1' ' A' ' 109' ' ' VAL . 4.4 m-85 -56.79 -50.46 72.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 111.058 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 102' ' ' LYS . . . . . 0.476 ' CB ' ' O ' ' A' ' 98' ' ' THR . 7.2 tmtm? -46.28 -36.34 6.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 22.4 tttt -52.35 -38.02 57.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.157 . . . . 0.0 109.284 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 104' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.5 OUTLIER -82.82 -49.81 9.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.127 . . . . 0.0 109.608 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 135.93 -18.36 3.8 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.543 1.152 . . . . 0.0 111.007 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.538 ' O ' HG12 ' A' ' 109' ' ' VAL . 1.2 tp -72.15 73.03 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.443 0.731 . . . . 0.0 109.263 -179.935 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.723 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 8.4 pt-20 -75.03 -29.82 60.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.443 1.089 . . . . 0.0 110.269 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 108' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.6 OUTLIER -45.08 -57.48 3.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.601 1.188 . . . . 0.0 109.304 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 109' ' ' VAL . . . . . 0.701 ' O ' HG23 ' A' ' 113' ' ' VAL . 2.6 p -45.32 -33.18 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.425 1.078 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.723 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -65.54 -44.71 86.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.154 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 108' ' ' LYS . 1.1 tp10 -66.85 -41.05 87.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 110.272 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -66.47 -39.45 88.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.538 1.148 . . . . 0.0 110.32 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 113' ' ' VAL . . . . . 0.701 HG23 ' O ' ' A' ' 109' ' ' VAL . 53.4 t -70.27 -34.51 58.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -67.1 -40.55 86.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 110.959 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -30.24 60.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.296 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 116' ' ' ALA . . . . . 0.422 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -61.67 -51.64 67.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.248 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 20.8 t70 -69.21 69.24 0.21 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.283 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 118' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -108.95 27.88 9.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.097 . . . . 0.0 109.323 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 3.4 p-10 -98.24 -22.23 16.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 95.86 83.86 1.67 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.524 1.14 . . . . 0.0 110.95 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -158.05 -49.35 0.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.522 0.778 . . . . 0.0 109.298 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 122' ' ' GLY . . . . . 0.453 ' C ' ' CD1' ' A' ' 123' ' ' TYR . . . 104.43 -24.62 28.34 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.49 1.118 . . . . 0.0 111.062 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.453 ' CD1' ' C ' ' A' ' 122' ' ' GLY . 1.1 m-85 -125.62 -179.37 4.61 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 0.75 . . . . 0.0 110.978 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 14.1 tt -155.4 166.32 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 109.262 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 18.3 p -119.85 169.94 9.69 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.377 1.048 . . . . 0.0 110.374 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 126' ' ' LEU . . . . . 0.706 HD23 ' O ' ' A' ' 126' ' ' LEU . 2.6 tt -60.71 -50.56 73.01 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.432 1.083 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -57.75 -51.12 70.88 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.501 1.126 . . . . 0.0 110.327 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 73.3 tt0 -57.67 -41.77 82.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.323 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 129' ' ' PHE . . . . . 0.705 ' CE1' HD11 ' A' ' 77' ' ' LEU . 2.4 t80 -59.55 -52.47 65.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 111.001 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 130' ' ' LEU . . . . . 0.726 ' C ' HD13 ' A' ' 130' ' ' LEU . 1.5 tm? -53.33 -60.18 3.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 109.313 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 131' ' ' GLU . . . . . 0.538 ' N ' HD13 ' A' ' 130' ' ' LEU . 2.6 tt0 -53.41 -31.88 47.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -74.67 -38.55 62.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.973 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 21.3 t -49.01 -30.95 6.71 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.029 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 5.2 tp . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.362 179.924 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 13.3 pt-20 . . . . . 0 N--CA 1.455 -0.208 0 N-CA-C 110.252 -0.277 . . . . 0.0 110.252 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -48.05 -41.04 24.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 6.9 mp -46.01 -59.76 2.66 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.555 1.159 . . . . 0.0 109.309 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.96 ' CZ ' HG21 ' A' ' 17' ' ' VAL . 4.0 t80 -52.38 -30.48 29.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.1 -35.62 64.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.431 1.082 . . . . 0.0 109.341 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 12.2 tt0 -65.44 -50.54 65.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -45.26 -36.03 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 109.276 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.411 ' O ' ' N ' ' A' ' 13' ' ' GLY . 0.5 OUTLIER -70.17 75.0 0.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.274 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 69.1 t -49.46 -49.54 18.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.348 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 5.8 p30 -54.96 -26.31 35.54 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' GLY . . . . . 0.411 ' N ' ' O ' ' A' ' 10' ' ' ASP . . . 65.64 60.15 6.9 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.476 ' OD1' ' HB3' ' A' ' 16' ' ' ALA . 0.6 OUTLIER -103.79 -38.09 7.19 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.479 0.752 . . . . 0.0 109.25 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 101.63 35.31 4.11 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.465 1.103 . . . . 0.0 111.068 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.476 ' HB3' ' OD1' ' A' ' 14' ' ' ASP . . . -156.53 159.13 38.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 0.791 . . . . 0.0 109.352 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.96 HG21 ' CZ ' ' A' ' 6' ' ' PHE . 2.0 t -121.53 155.66 25.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.554 1.159 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 14.7 p -119.9 175.76 5.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 0.0 110.035 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.593 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 7.2 p90 -58.38 -43.76 88.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.981 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.593 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 1.5 tt0 -73.5 -34.98 65.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.323 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -68.85 -44.2 73.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 0.0 110.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.988 ' CG1' HD11 ' A' ' 38' ' ' LEU . 3.9 p -65.85 -37.15 79.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.415 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -70.14 -33.08 71.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.581 1.176 . . . . 0.0 109.235 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.415 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -68.48 -40.53 80.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -67.27 -51.7 49.7 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.593 1.183 . . . . 0.0 111.06 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' VAL . . . . . 0.428 ' CG1' ' HB2' ' A' ' 34' ' ' ASN . 0.7 OUTLIER -60.36 -44.68 96.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.574 1.171 . . . . 0.0 109.283 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.417 ' N ' ' CG1' ' A' ' 26' ' ' VAL . 41.8 t -48.53 -34.72 11.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.555 1.159 . . . . 0.0 110.024 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.6 tttt -43.61 -29.41 0.49 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.405 ' N ' ' C ' ' A' ' 27' ' ' SER . 6.6 tptt -74.73 -79.43 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 0.0 109.334 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 23.3 mtp180 -135.22 -175.84 4.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 110.321 179.935 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.73 57.59 1.5 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -93.75 -37.14 7.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 109.301 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 174.97 41.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.502 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 2.1 p-10 -70.88 -29.02 64.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -56.3 -60.24 3.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 110.291 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 13.5 tt0 -64.92 -61.41 2.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -41.75 -56.85 2.52 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.988 HD11 ' CG1' ' A' ' 22' ' ' VAL . 3.4 tm? -52.04 -45.83 64.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.96 -36.22 74.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 110.262 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -65.81 -62.33 1.57 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.137 . . . . 0.0 109.302 -179.93 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.407 HG22 ' HA ' ' A' ' 38' ' ' LEU . 5.2 tp -49.19 -51.69 12.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.229 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 42' ' ' PHE . . . . . 0.447 ' CE2' ' HA ' ' A' ' 19' ' ' TYR . 8.1 t80 -50.91 -56.92 10.0 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.431 1.082 . . . . 0.0 111.019 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -52.13 -30.23 25.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 0.0 109.331 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.66 -61.88 1.68 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 110.012 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.862 HD12 ' N ' ' A' ' 46' ' ' ASP . 2.9 pp -57.32 -47.55 84.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 0.0 109.267 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 46' ' ' ASP . . . . . 0.862 ' N ' HD12 ' A' ' 45' ' ' ILE . 0.7 OUTLIER -69.63 92.84 0.67 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.314 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.02 -33.54 59.67 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -75.05 -46.07 37.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 89.2 39.91 6.28 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.481 1.113 . . . . 0.0 111.04 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 50' ' ' ASN . . . . . 0.438 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 4.7 p-10 -80.83 -12.77 59.38 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.466 0.745 . . . . 0.0 109.317 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 79.94 -1.34 79.74 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.558 1.161 . . . . 0.0 111.067 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 52' ' ' GLU . . . . . 0.444 ' O ' HG23 ' A' ' 53' ' ' ILE . 2.1 mt-10 -128.89 170.19 13.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 0.781 . . . . 0.0 110.309 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.54 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.3 OUTLIER -156.66 176.53 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.277 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -119.87 -177.92 3.52 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.433 1.083 . . . . 0.0 109.259 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 13.8 pt20 -60.58 -31.4 70.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.148 . . . . 0.0 110.329 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -68.4 -60.22 2.6 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.54 ' CD ' HG22 ' A' ' 53' ' ' ILE . 41.3 mt-10 -56.42 -31.07 63.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.359 179.926 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.774 ' CD1' ' CE1' ' A' ' 6' ' ' PHE . 3.4 t80 -68.41 -50.05 55.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -56.02 -47.31 78.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.331 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 10.1 mttp -66.79 -37.67 85.03 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.525 1.141 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -60.82 -37.12 80.92 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.5 1.125 . . . . 0.0 110.935 -179.938 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 9.7 t80 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.954 -179.953 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 6.0 mmtm . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.352 -0.611 . . . . 0.0 109.352 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 3.2 mm -54.52 -35.44 31.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.269 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -62.3 -58.84 10.8 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.552 1.157 . . . . 0.0 111.032 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.2 mp -57.02 -30.21 64.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 0.742 . . . . 0.0 109.275 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.44 -51.57 59.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.281 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 2.7 t -55.66 -44.38 76.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.504 1.127 . . . . 0.0 109.242 -179.95 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.01 -49.84 75.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.38 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 6.3 t80 -51.41 -51.36 55.41 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.134 . . . . 0.0 110.99 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.498 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -65.32 -33.84 76.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -57.27 -43.14 82.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 109.287 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 84' ' ' MET . . . . . 0.458 ' HA ' ' CZ ' ' A' ' 100' ' ' PHE . 11.3 mtt -62.57 -34.69 77.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 111.051 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 70.3 m-20 -77.07 75.98 3.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 12.1 p -67.13 -22.93 29.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 0.0 109.363 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 87' ' ' ASP . . . . . 0.441 ' OD1' ' N ' ' A' ' 88' ' ' GLY . 3.0 p30 -75.07 -44.56 46.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.253 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 88' ' ' GLY . . . . . 0.441 ' N ' ' OD1' ' A' ' 87' ' ' ASP . . . 97.51 75.9 1.26 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.507 1.13 . . . . 0.0 110.969 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -129.51 -47.72 1.17 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 0.749 . . . . 0.0 109.299 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 104.51 30.01 5.13 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -146.99 152.82 39.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 0.782 . . . . 0.0 109.312 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 92' ' ' LEU . . . . . 0.555 HD21 ' HB ' ' A' ' 97' ' ' VAL . 0.2 OUTLIER -134.05 157.15 46.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.434 1.084 . . . . 0.0 109.325 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 93' ' ' THR . . . . . 0.518 HG22 ' CD2' ' A' ' 123' ' ' TYR . 1.7 p -119.72 176.89 5.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.414 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 94' ' ' LYS . . . . . 0.557 ' HE2' ' HB1' ' A' ' 110' ' ' ALA . 4.4 tmtt? -68.32 -35.53 77.93 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -72.41 -33.73 67.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.429 1.081 . . . . 0.0 110.279 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.8 tt0 -71.57 -52.54 17.62 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.255 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 97' ' ' VAL . . . . . 0.555 ' HB ' HD21 ' A' ' 92' ' ' LEU . 0.5 OUTLIER -57.02 -48.82 81.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.304 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 98' ' ' THR . . . . . 0.696 ' OG1' ' HB2' ' A' ' 110' ' ' ALA . 1.4 t -66.96 -30.58 70.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.407 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.68 -47.24 82.03 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.531 1.145 . . . . 0.0 110.015 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.458 ' CZ ' ' HA ' ' A' ' 84' ' ' MET . 1.1 m-85 -74.47 -38.01 63.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.997 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.742 ' CE2' HG21 ' A' ' 109' ' ' VAL . 4.8 m-85 -66.93 -30.82 71.07 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.449 1.093 . . . . 0.0 110.935 -179.948 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.38 -37.27 4.85 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.14 . . . . 0.0 109.272 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -51.18 -38.98 55.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.553 1.158 . . . . 0.0 109.239 -179.931 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 104' ' ' HIS . . . . . 0.44 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.2 OUTLIER -70.91 -57.1 4.92 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.565 1.166 . . . . 0.0 109.61 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.69 -22.59 4.33 Favored Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.515 1.134 . . . . 0.0 111.004 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.713 HG23 ' O ' ' A' ' 106' ' ' ILE . 4.5 tt -74.83 80.2 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.531 0.783 . . . . 0.0 109.223 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.441 ' HG2' ' N ' ' A' ' 108' ' ' LYS . 0.8 OUTLIER -73.08 -29.35 62.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 110.304 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 108' ' ' LYS . . . . . 0.441 ' N ' ' HG2' ' A' ' 107' ' ' GLU . 0.0 OUTLIER -46.59 -30.47 2.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.291 179.921 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 109' ' ' VAL . . . . . 0.742 HG21 ' CE2' ' A' ' 101' ' ' PHE . 0.5 OUTLIER -47.12 -38.51 4.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.261 -179.949 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.696 ' HB2' ' OG1' ' A' ' 98' ' ' THR . . . -61.71 -39.34 91.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 108' ' ' LYS . 4.3 tp10 -66.0 -40.05 90.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 19.8 mm-40 -71.16 -34.51 71.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.472 1.107 . . . . 0.0 110.269 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 113' ' ' VAL . . . . . 0.453 HG23 ' O ' ' A' ' 109' ' ' VAL . 40.8 t -72.38 -34.59 49.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -72.63 -37.57 68.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.442 1.089 . . . . 0.0 110.981 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 54.8 mttt -75.01 -31.51 61.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -71.08 -39.39 72.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 117' ' ' ASP . . . . . 0.488 ' OD1' ' ND2' ' A' ' 119' ' ' ASN . 11.1 t0 -76.56 69.68 3.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.579 1.174 . . . . 0.0 109.273 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -87.85 47.62 1.53 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.542 1.151 . . . . 0.0 109.351 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 119' ' ' ASN . . . . . 0.488 ' ND2' ' OD1' ' A' ' 117' ' ' ASP . 14.9 m-80 -111.33 -48.92 3.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 107.91 55.38 0.61 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.496 1.123 . . . . 0.0 111.033 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 8.1 p-10 -138.86 -51.02 0.54 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 0.774 . . . . 0.0 109.332 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 95.44 18.82 31.89 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.474 1.109 . . . . 0.0 111.01 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.518 ' CD2' HG22 ' A' ' 93' ' ' THR . 25.8 m-85 -139.04 174.79 10.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.421 0.718 . . . . 0.0 110.984 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 124' ' ' ILE . . . . . 0.513 ' CG2' HD23 ' A' ' 92' ' ' LEU . 7.1 tt -158.67 159.48 2.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 64.7 p -124.02 158.33 32.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 110.436 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 126' ' ' LEU . . . . . 0.98 HD13 ' N ' ' A' ' 127' ' ' GLU . 0.0 OUTLIER -58.82 -30.38 67.59 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.544 1.153 . . . . 0.0 109.274 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 127' ' ' GLU . . . . . 0.98 ' N ' HD13 ' A' ' 126' ' ' LEU . 0.8 OUTLIER -71.15 -50.49 32.83 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 110.313 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 62.9 tt0 -67.87 -36.73 80.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 110.323 179.931 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 73.0 t80 -63.91 -44.72 92.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.985 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 10.1 tp -64.44 -46.2 84.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -59.76 -33.52 71.78 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.559 1.162 . . . . 0.0 110.283 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -70.98 -29.65 65.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 111.019 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 17.7 t -53.67 -34.27 58.12 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.115 . . . . 0.0 110.045 179.923 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.421 1.076 . . . . 0.0 109.341 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -45.21 -32.73 2.0 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.126 . . . . 0.0 109.308 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -71.36 -58.5 3.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.358 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.446 ' CZ ' HG13 ' A' ' 17' ' ' VAL . 21.1 t80 -49.82 -37.08 28.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.534 1.146 . . . . 0.0 110.984 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -41.2 59.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.9 tt0 -51.59 -56.91 10.86 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.378 1.049 . . . . 0.0 110.293 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.445 ' HB ' ' CE1' ' A' ' 25' ' ' PHE . 0.4 OUTLIER -52.2 -40.44 30.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.402 ' OD1' ' CG ' ' A' ' 12' ' ' ASN . 34.6 t0 -67.99 70.85 0.15 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.416 ' N ' ' O ' ' A' ' 9' ' ' ILE . 73.6 t -53.57 -51.91 38.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.074 . . . . 0.0 109.335 179.934 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ASN . . . . . 0.454 ' OD1' ' N ' ' A' ' 12' ' ' ASN . 1.3 p-10 -47.79 -52.61 18.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 95.11 52.5 1.75 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.509 1.131 . . . . 0.0 111.024 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 41.1 p-10 -102.1 -12.27 18.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 0.765 . . . . 0.0 109.329 179.935 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 79.57 18.72 72.75 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.473 1.108 . . . . 0.0 111.01 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.574 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -144.25 159.15 43.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 0.784 . . . . 0.0 109.329 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.55 HG23 HG13 ' A' ' 53' ' ' ILE . 34.2 m -121.55 -169.86 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.462 1.101 . . . . 0.0 109.316 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' SER . . . . . 0.704 ' O ' HG23 ' A' ' 22' ' ' VAL . 6.4 p -146.45 166.63 25.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.552 1.158 . . . . 0.0 109.925 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.562 ' HB2' ' CE1' ' A' ' 42' ' ' PHE . 3.4 t80 -51.65 -46.65 63.8 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 110.996 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -65.34 -46.42 80.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 110.312 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.422 ' O ' ' HB3' ' A' ' 24' ' ' ALA . 4.6 mt-10 -63.36 -38.71 92.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.289 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.881 HG12 HD11 ' A' ' 38' ' ' LEU . 47.8 t -58.91 -57.53 10.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.253 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.771 ' HB3' HD22 ' A' ' 38' ' ' LEU . 6.2 ptmt -59.78 -29.32 68.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.422 ' HB3' ' O ' ' A' ' 21' ' ' GLU . . . -65.73 -37.18 85.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.445 ' CE1' ' HB ' ' A' ' 9' ' ' ILE . 0.2 OUTLIER -73.4 -45.48 54.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.433 1.083 . . . . 0.0 110.995 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 2.8 t -62.24 -58.11 9.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.426 ' C ' ' N ' ' A' ' 29' ' ' LYS . 20.8 t -42.15 -48.02 4.72 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.11 . . . . 0.0 110.019 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 7.0 tptt -40.4 -30.43 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.426 ' N ' ' C ' ' A' ' 27' ' ' SER . 3.2 mttp -87.12 -88.64 0.13 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.431 1.082 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.57 ' CD ' HD11 ' A' ' 32' ' ' ILE . 45.6 mtt-85 -111.56 -158.58 0.65 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.299 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -156.85 50.39 0.48 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.585 HG23 ' CD1' ' A' ' 75' ' ' ILE . 2.5 mt -85.06 69.32 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.447 1.092 . . . . 0.0 109.335 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.428 ' CG ' ' O ' ' A' ' 32' ' ' ILE . 12.3 pttt 45.48 29.18 0.57 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.57 1.169 . . . . 0.0 109.309 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.525 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 2.4 p-10 -52.79 -28.15 21.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.522 1.139 . . . . 0.0 109.252 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 30.9 tt0 -48.91 -60.91 2.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.402 1.064 . . . . 0.0 110.257 -179.906 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.402 ' O ' ' N ' ' A' ' 39' ' ' GLN . 4.6 tt0 -68.55 -62.99 1.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 110.288 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 36' ' ' GLN . 0.1 OUTLIER -40.53 -60.76 1.05 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 0.0 109.318 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.881 HD11 HG12 ' A' ' 22' ' ' VAL . 0.6 OUTLIER -51.66 -42.34 62.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 109.346 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.402 ' N ' ' O ' ' A' ' 36' ' ' GLN . 1.2 tm0? -60.51 -36.43 78.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.355 179.922 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.44 -62.03 1.55 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.417 1.073 . . . . 0.0 109.3 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.562 HG23 ' H ' ' A' ' 42' ' ' PHE . 5.6 tp -52.23 -59.65 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.419 1.074 . . . . 0.0 109.327 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 42' ' ' PHE . . . . . 0.562 ' CE1' ' HB2' ' A' ' 19' ' ' TYR . 54.9 t80 -43.78 -60.32 1.85 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 110.986 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.64 -51.05 40.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 42.0 m -53.95 -38.82 65.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.561 1.163 . . . . 0.0 110.05 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 47' ' ' ALA . 7.8 mm -72.98 -60.34 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -53.49 91.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.34 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -81.75 -44.49 16.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.264 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 48' ' ' ASP . . . . . 0.406 ' OD1' ' N ' ' A' ' 49' ' ' GLY . 1.1 p30 -66.75 -43.58 83.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.333 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 49' ' ' GLY . . . . . 0.406 ' N ' ' OD1' ' A' ' 48' ' ' ASP . . . 89.77 25.76 26.55 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.431 1.082 . . . . 0.0 110.983 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 5.2 p30 -68.26 -14.15 62.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 0.769 . . . . 0.0 109.291 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 81.79 -8.31 60.01 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.494 1.121 . . . . 0.0 111.006 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -127.3 157.34 40.15 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 0.793 . . . . 0.0 110.307 179.918 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.574 ' O ' ' HB1' ' A' ' 16' ' ' ALA . 0.9 OUTLIER -136.6 177.89 5.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.397 1.061 . . . . 0.0 109.314 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 24.4 p-10 -120.35 -175.31 2.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.296 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.3 pm0 -62.58 -31.37 72.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 110.309 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 60.4 t30 -68.88 -59.76 2.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.265 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -56.74 -29.6 62.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 110.341 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 62.9 t80 -70.55 -43.74 68.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 110.921 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -61.82 -48.66 79.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.48 -31.81 71.35 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.54 1.15 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 61' ' ' PHE . . . . . 0.436 ' CD1' ' C ' ' A' ' 61' ' ' PHE . 1.3 t80 -65.4 -37.37 86.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.973 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 2.0 t80 . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.539 1.149 . . . . 0.0 110.984 179.97 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.369 0 N-CA-C 109.391 -0.596 . . . . 0.0 109.391 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.64 ' O ' HG23 ' A' ' 79' ' ' VAL . 43.6 mt -62.85 -29.72 47.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -58.56 -56.79 23.33 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.521 1.138 . . . . 0.0 110.952 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.503 ' O ' ' CD2' ' A' ' 81' ' ' TYR . 2.1 tp -64.21 -37.42 87.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 0.784 . . . . 0.0 109.357 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.46 -50.8 70.64 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.55 1.156 . . . . 0.0 109.341 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 79' ' ' VAL . . . . . 0.64 HG23 ' O ' ' A' ' 75' ' ' ILE . 73.3 t -58.66 -58.57 6.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.424 1.078 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -42.72 -50.14 5.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 1.081 . . . . 0.0 109.254 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.503 ' CD2' ' O ' ' A' ' 77' ' ' LEU . 14.5 m-85 -61.44 -35.57 77.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 111.007 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.468 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 3.9 tmtt? -66.27 -41.65 89.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.457 1.098 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -66.02 -51.59 56.88 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.424 1.077 . . . . 0.0 109.265 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -46.31 -52.36 12.87 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.494 1.121 . . . . 0.0 110.96 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -69.87 94.59 0.85 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 109.314 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 58.3 t -104.61 97.68 5.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.506 1.129 . . . . 0.0 109.249 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -177.43 -49.91 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.35 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 113.29 56.59 0.42 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.499 1.124 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -122.5 -51.82 1.94 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.506 0.768 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 90.91 1.56 73.03 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.481 1.113 . . . . 0.0 110.907 179.876 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 91' ' ' LYS . . . . . 0.599 ' C ' HD22 ' A' ' 92' ' ' LEU . 0.1 OUTLIER -122.07 152.02 40.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 0.758 . . . . 0.0 109.311 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 92' ' ' LEU . . . . . 0.599 HD22 ' C ' ' A' ' 91' ' ' LYS . 3.7 mm? -126.04 169.63 12.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 0.0 109.36 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 93' ' ' THR . . . . . 0.419 ' OG1' ' CB ' ' A' ' 96' ' ' GLU . 82.5 p -133.84 175.36 9.52 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 0.0 110.402 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 94' ' ' LYS . . . . . 0.546 ' O ' HG22 ' A' ' 98' ' ' THR . 1.9 tmtt? -74.17 -38.03 63.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.272 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 95' ' ' GLU . . . . . 0.587 ' HA ' HG22 ' A' ' 98' ' ' THR . 0.0 OUTLIER -75.24 -35.5 61.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.274 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.419 ' CB ' ' OG1' ' A' ' 93' ' ' THR . 68.9 tt0 -72.02 -37.69 69.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 110.251 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 2.9 t -73.42 -54.68 14.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 98' ' ' THR . . . . . 0.587 HG22 ' HA ' ' A' ' 95' ' ' GLU . 14.6 t -58.31 -33.48 69.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 110.486 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 99' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 95' ' ' GLU . 26.7 t -67.4 -58.92 3.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.974 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -53.84 -44.33 70.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.153 . . . . 0.0 110.956 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.587 ' CE2' HG21 ' A' ' 109' ' ' VAL . 9.4 m-85 -69.79 -30.06 67.51 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 111.062 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -40.7 -30.13 0.11 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.524 1.14 . . . . 0.0 109.344 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 103' ' ' LYS . . . . . 0.429 ' N ' ' C ' ' A' ' 101' ' ' PHE . 1.5 mttm -41.51 -33.76 0.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 104' ' ' HIS . . . . . 0.463 ' HB3' HG23 ' A' ' 106' ' ' ILE . 2.9 m-70 -101.28 -40.28 7.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.6 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 95.41 18.89 31.73 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.514 1.134 . . . . 0.0 110.951 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.463 HG23 ' HB3' ' A' ' 104' ' ' HIS . 0.0 OUTLIER -70.89 65.36 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.477 0.751 . . . . 0.0 109.284 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.644 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.7 OUTLIER -39.83 -29.71 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.325 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 108' ' ' LYS . . . . . 0.428 ' N ' ' C ' ' A' ' 106' ' ' ILE . 6.6 tppt? -46.66 -48.72 19.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.095 . . . . 0.0 109.329 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 109' ' ' VAL . . . . . 0.587 HG21 ' CE2' ' A' ' 101' ' ' PHE . 0.9 OUTLIER -51.17 -32.72 12.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.268 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.644 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -61.83 -46.12 90.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.24 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 16.3 tt0 -67.73 -43.92 78.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 110.311 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 2.1 mm-40 -59.52 -35.37 74.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 110.281 -179.927 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 2.6 t -69.59 -50.23 52.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 0.0 109.246 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.58 -41.1 63.32 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 110.958 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 12.2 mmtt -75.24 -32.33 61.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.246 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.83 -53.12 51.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.127 . . . . 0.0 109.275 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 117' ' ' ASP . . . . . 0.469 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 2.9 t70 -47.43 -57.83 4.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.422 1.076 . . . . 0.0 109.282 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 118' ' ' ALA . . . . . 0.469 ' HB3' ' O ' ' A' ' 117' ' ' ASP . . . 70.32 -60.96 0.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 109.262 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 119' ' ' ASN . . . . . 0.412 ' N ' ' O ' ' A' ' 117' ' ' ASP . 11.5 m120 -44.63 -41.59 6.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 83.72 70.66 1.34 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 121' ' ' ASP . . . . . 0.416 ' OD1' ' N ' ' A' ' 123' ' ' TYR . 0.8 OUTLIER -139.34 -47.45 0.47 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.569 0.805 . . . . 0.0 109.341 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 103.07 40.29 2.48 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.517 1.136 . . . . 0.0 111.007 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.416 ' N ' ' OD1' ' A' ' 121' ' ' ASP . 25.8 t80 -160.16 120.3 2.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 0.793 . . . . 0.0 111.031 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 18.2 tt -119.97 164.37 16.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 109.268 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -122.54 -173.85 2.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.493 1.12 . . . . 0.0 110.393 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 1.3 tp -75.75 -60.11 2.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.257 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -52.9 -39.79 63.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 44.8 tt0 -65.31 -30.59 71.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 0.0 110.297 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.41 -38.68 63.02 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.444 1.09 . . . . 0.0 110.981 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -65.22 -54.63 26.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.256 -179.908 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -61.87 -38.58 88.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.575 1.172 . . . . 0.0 110.275 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 22.7 t80 -52.82 -37.9 60.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 110.988 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 47.1 t -51.07 -32.46 22.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.947 -179.902 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 18.8 tp . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 109.334 179.993 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 110.219 -0.289 . . . . 0.0 110.219 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -66.02 -33.53 76.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.435 1.084 . . . . 0.0 109.277 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -63.37 -60.09 3.84 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.584 1.178 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.703 ' CE2' ' CE1' ' A' ' 58' ' ' PHE . 0.1 OUTLIER -41.42 -34.26 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.125 . . . . 0.0 111.091 179.925 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LYS . . . . . 0.401 ' O ' ' CB ' ' A' ' 10' ' ' ASP . 0.5 OUTLIER -74.13 -57.36 4.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.418 1.074 . . . . 0.0 109.304 179.928 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 17.0 tt0 -49.26 -57.6 6.51 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.562 1.164 . . . . 0.0 110.35 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.402 ' O ' ' N ' ' A' ' 11' ' ' VAL . 7.2 mt -46.65 -30.54 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.512 ' OD1' ' ND2' ' A' ' 12' ' ' ASN . 8.1 t0 -69.4 68.86 0.23 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.161 . . . . 0.0 109.304 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.402 ' N ' ' O ' ' A' ' 9' ' ' ILE . 69.7 t -53.49 -27.95 15.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.559 1.162 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ASN . . . . . 0.512 ' ND2' ' OD1' ' A' ' 10' ' ' ASP . 36.7 m-20 -44.58 -44.18 8.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 90.39 31.83 10.14 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.409 1.068 . . . . 0.0 111.006 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.432 ' OD1' ' N ' ' A' ' 15' ' ' GLY . 2.7 p30 -115.29 -38.38 3.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 0.734 . . . . 0.0 109.277 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' GLY . . . . . 0.432 ' N ' ' OD1' ' A' ' 14' ' ' ASP . . . 80.72 61.98 2.09 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.488 1.118 . . . . 0.0 111.017 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -142.42 167.65 21.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 0.784 . . . . 0.0 109.298 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.541 HG12 ' N ' ' A' ' 18' ' ' SER . 85.6 t -120.38 167.43 13.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.357 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' SER . . . . . 0.541 ' N ' HG12 ' A' ' 17' ' ' VAL . 25.1 p -156.29 176.69 12.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.964 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.792 ' CE1' ' CD1' ' A' ' 42' ' ' PHE . 14.6 m-85 -58.08 -43.59 87.12 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.423 1.077 . . . . 0.0 110.947 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.613 ' O ' ' HB2' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -76.15 -31.51 58.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.339 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.421 ' N ' ' HG3' ' A' ' 20' ' ' GLU . 1.7 mt-10 -71.09 -43.33 67.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.562 1.164 . . . . 0.0 110.315 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.502 ' O ' HG22 ' A' ' 26' ' ' VAL . 9.0 p -70.31 -47.33 67.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.448 ' HA ' ' CG2' ' A' ' 26' ' ' VAL . 0.0 OUTLIER -65.22 -30.83 71.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.613 ' HB2' ' O ' ' A' ' 20' ' ' GLU . . . -67.05 -54.88 17.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.436 1.085 . . . . 0.0 109.342 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -53.07 -56.71 14.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 110.944 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' VAL . . . . . 0.617 HG11 HD23 ' A' ' 38' ' ' LEU . 35.9 m -56.33 -54.16 31.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 109.352 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.533 ' N ' HG23 ' A' ' 26' ' ' VAL . 92.7 p -52.82 -29.85 30.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 110.061 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -58.53 -43.08 89.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.115 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -115.98 26.29 10.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.578 1.174 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.482 ' CG ' ' O ' ' A' ' 26' ' ' VAL . 59.3 mmt-85 -140.21 -171.39 3.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.362 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.524 ' O ' ' N ' ' A' ' 33' ' ' LYS . . . -94.82 106.29 18.27 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.456 ' C ' ' O ' ' A' ' 31' ' ' ALA . 9.3 mt -36.12 95.09 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.545 1.153 . . . . 0.0 109.29 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.524 ' N ' ' O ' ' A' ' 31' ' ' ALA . 14.6 tttt 167.76 -31.43 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.446 ' O ' ' N ' ' A' ' 36' ' ' GLN . 16.5 t-20 -44.83 -28.74 0.68 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -38.34 -30.6 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.319 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.51 ' O ' HD23 ' A' ' 40' ' ' LEU . 57.3 tt0 -66.1 -60.9 2.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.35 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.35 -54.33 30.41 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.617 HD23 HG11 ' A' ' 26' ' ' VAL . 0.4 OUTLIER -42.18 -60.67 1.38 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 109.328 -179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 64.7 mt-30 -50.98 -48.78 61.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 1.078 . . . . 0.0 110.273 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.51 HD23 ' O ' ' A' ' 36' ' ' GLN . 1.6 mm? -45.92 -60.17 2.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.941 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 4.3 mt -57.66 -55.6 20.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.566 1.166 . . . . 0.0 109.295 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' PHE . . . . . 0.792 ' CD1' ' CE1' ' A' ' 19' ' ' TYR . 14.6 t80 -39.17 -60.54 0.88 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 111.003 179.914 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 33.0 tttt -53.03 -46.03 68.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.65 -60.23 3.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.154 . . . . 0.0 110.002 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.458 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.3 tt -61.48 -47.11 94.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 109.329 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 26.5 t70 -46.54 95.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.355 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -87.05 -11.05 51.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.236 -179.9 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -81.62 -48.75 11.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 89.98 18.21 51.38 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.49 1.119 . . . . 0.0 111.017 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 50' ' ' ASN . . . . . 0.442 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 4.8 p-10 -81.98 -34.29 29.77 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 0.741 . . . . 0.0 109.308 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 51' ' ' GLY . . . . . 0.578 ' HA2' ' CE2' ' A' ' 19' ' ' TYR . . . 104.12 -12.59 52.29 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.44 1.087 . . . . 0.0 111.067 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 52' ' ' GLU . . . . . 0.412 ' O ' ' ND2' ' A' ' 50' ' ' ASN . 7.1 mp0 -120.23 173.34 7.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.407 0.71 . . . . 0.0 110.306 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.95 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -146.88 -171.8 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 109.346 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -130.32 -176.95 4.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 24.5 mt-30 -56.45 -53.52 56.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 4.2 m-20 -59.44 -57.78 11.46 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.107 . . . . 0.0 109.313 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.95 ' CD ' HG22 ' A' ' 53' ' ' ILE . 1.7 tt0 -50.22 -38.9 42.68 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.543 1.152 . . . . 0.0 110.262 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.703 ' CE1' ' CE2' ' A' ' 6' ' ' PHE . 1.9 t80 -65.17 -46.65 79.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 0.0 111.003 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.87 -49.53 68.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.352 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.75 -41.85 97.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.601 1.188 . . . . 0.0 109.261 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 4.9 t80 -58.13 -40.15 80.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 110.98 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 85.3 t80 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.133 . . . . 0.0 111.047 179.983 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 74' ' ' LYS . . . . . 0.43 ' HG3' ' N ' ' A' ' 75' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.944 ' O ' HG23 ' A' ' 79' ' ' VAL . 8.2 mm -64.74 -46.6 91.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.441 1.088 . . . . 0.0 109.354 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -68.16 -37.58 87.1 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.533 1.145 . . . . 0.0 110.962 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.8 mp -60.07 -44.24 94.89 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 0.776 . . . . 0.0 109.332 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 15.7 ptmt -73.93 -32.75 63.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 79' ' ' VAL . . . . . 0.944 HG23 ' O ' ' A' ' 75' ' ' ILE . 22.3 t -56.96 -50.42 76.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.89 -53.47 26.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.585 1.178 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.615 ' CD2' HD12 ' A' ' 92' ' ' LEU . 0.5 OUTLIER -45.55 -36.94 4.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.475 1.109 . . . . 0.0 110.994 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.74 -49.17 21.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 109.358 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.73 -50.71 24.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.453 1.096 . . . . 0.0 109.228 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 84' ' ' MET . . . . . 0.458 ' CE ' ' HB3' ' A' ' 96' ' ' GLU . 0.9 OUTLIER -44.7 -51.03 9.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.968 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -63.47 87.85 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 2.5 p -92.05 21.62 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -114.24 -50.27 2.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 115.55 63.05 0.37 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.572 1.17 . . . . 0.0 111.056 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -123.26 -53.34 1.82 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 0.774 . . . . 0.0 109.247 -179.933 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 90' ' ' GLY . . . . . 0.723 ' O ' HD23 ' A' ' 126' ' ' LEU . . . 95.73 34.77 5.87 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.95 158.81 44.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 0.771 . . . . 0.0 109.279 -179.944 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 92' ' ' LEU . . . . . 0.615 HD12 ' CD2' ' A' ' 81' ' ' TYR . 3.2 mt -127.98 167.44 16.66 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.477 1.111 . . . . 0.0 109.266 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 31.6 p -143.34 -177.46 5.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 110.403 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 94' ' ' LYS . . . . . 0.478 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.9 OUTLIER -74.59 -30.38 61.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.261 -179.954 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 95' ' ' GLU . . . . . 0.419 ' O ' ' HB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -75.01 -56.36 4.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 110.328 -179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.458 ' HB3' ' CE ' ' A' ' 84' ' ' MET . 86.7 mt-10 -54.44 -47.43 72.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 110.248 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 97' ' ' VAL . . . . . 0.765 HG22 ' CD2' ' A' ' 101' ' ' PHE . 0.7 OUTLIER -67.32 -38.64 81.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 109.322 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 98' ' ' THR . . . . . 0.478 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 0.9 OUTLIER -51.74 -53.08 43.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.553 1.158 . . . . 0.0 110.357 -179.938 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.79 -53.8 10.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.994 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 25.4 t80 -40.17 -50.65 2.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.135 . . . . 0.0 111.009 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.765 ' CD2' HG22 ' A' ' 97' ' ' VAL . 10.3 m-85 -75.2 -38.56 60.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 8.9 ttpp -46.31 -41.3 13.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.274 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.27 -30.49 0.51 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.148 . . . . 0.0 109.281 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -90.55 -49.79 6.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.569 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.32 -21.85 4.51 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.501 1.126 . . . . 0.0 110.953 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.664 HG23 ' O ' ' A' ' 106' ' ' ILE . 17.8 tt -71.0 71.38 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.54 0.788 . . . . 0.0 109.307 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.427 ' O ' ' N ' ' A' ' 110' ' ' ALA . 1.5 mt-10 -70.01 -29.79 66.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.221 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -44.59 -31.47 1.15 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.439 1.087 . . . . 0.0 109.365 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 109' ' ' VAL . . . . . 0.539 HG11 ' CD2' ' A' ' 101' ' ' PHE . 1.6 t -53.97 -42.19 52.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.303 179.933 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -57.66 -35.36 70.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.451 1.094 . . . . 0.0 109.25 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 12.0 tt0 -72.12 -42.92 65.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 110.345 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.08 -38.97 93.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.303 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 47.1 t -69.98 -41.25 79.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 8.7 tmm? -58.94 -42.6 90.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 110.944 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 22.3 mmtt -75.06 -30.7 61.07 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.514 1.134 . . . . 0.0 109.349 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.14 -45.62 73.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.558 1.161 . . . . 0.0 109.323 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 117' ' ' ASP . . . . . 0.509 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 0.5 OUTLIER -41.39 -55.1 2.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.34 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 118' ' ' ALA . . . . . 0.509 ' HB3' ' O ' ' A' ' 117' ' ' ASP . . . 72.29 -59.86 0.55 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 109.209 179.87 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 119' ' ' ASN . . . . . 0.43 ' CB ' ' OD2' ' A' ' 121' ' ' ASP . 16.7 m120 -41.58 -51.41 3.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.24 -179.913 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 120' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 121' ' ' ASP . . . 117.07 -33.4 5.05 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.453 1.096 . . . . 0.0 110.953 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 121' ' ' ASP . . . . . 0.43 ' OD2' ' CB ' ' A' ' 119' ' ' ASN . 0.0 OUTLIER -40.08 -57.09 1.74 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.501 0.766 . . . . 0.0 109.282 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 100.64 33.72 4.96 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.516 1.135 . . . . 0.0 110.986 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 39.2 m-85 -135.08 166.46 23.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 0.794 . . . . 0.0 111.0 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -158.67 167.48 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 70.8 p -137.61 -173.5 3.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.444 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 126' ' ' LEU . . . . . 0.723 HD23 ' O ' ' A' ' 90' ' ' GLY . 4.2 mm? -74.75 -37.98 62.35 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 109.287 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -72.24 -49.84 31.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.243 -179.928 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 128' ' ' GLU . . . . . 0.484 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 40.9 tt0 -61.17 -35.89 78.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.438 1.086 . . . . 0.0 110.369 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 59.9 t80 -75.2 -33.99 61.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.395 1.059 . . . . 0.0 110.992 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -66.27 -50.47 63.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.276 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 25.9 tt0 -71.71 -41.76 68.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 110.364 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 132' ' ' PHE . . . . . 0.484 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 9.6 t80 -46.36 -53.94 9.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.145 . . . . 0.0 111.038 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 9.5 m -46.64 -40.94 13.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.09 . . . . 0.0 110.02 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.57 1.169 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -53.49 -54.0 43.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.436 ' O ' ' N ' ' A' ' 8' ' ' GLU . 0.1 OUTLIER -40.74 -60.0 1.26 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.744 ' CE1' ' CD1' ' A' ' 58' ' ' PHE . 23.0 t80 -46.31 -35.81 5.68 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -75.28 -33.82 61.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.302 179.967 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 8' ' ' GLU . . . . . 0.436 ' N ' ' O ' ' A' ' 5' ' ' LEU . 8.2 tt0 -62.11 -60.04 4.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 110.29 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.54 HG22 ' O ' ' A' ' 6' ' ' PHE . 6.2 tp -44.92 -31.1 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.58 1.175 . . . . 0.0 109.345 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -74.0 74.08 1.68 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 109.323 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 72.3 t -58.02 -36.68 57.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 109.264 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 9.1 m120 -55.28 -47.61 75.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 109.344 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 90.89 56.7 1.69 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.514 1.134 . . . . 0.0 111.015 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -115.2 -44.42 3.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 0.744 . . . . 0.0 109.354 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 111.64 15.81 9.92 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.482 1.114 . . . . 0.0 110.945 179.924 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -139.46 154.23 47.7 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 0.746 . . . . 0.0 109.294 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.501 HG22 ' HZ ' ' A' ' 6' ' ' PHE . 12.8 m -120.54 -169.37 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 0.0 109.353 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 17.7 p -141.12 171.33 14.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.559 1.162 . . . . 0.0 109.946 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.646 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 44.7 p90 -54.43 -45.65 73.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.113 . . . . 0.0 111.004 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.646 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 4.5 pt-20 -69.17 -37.61 78.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.319 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -67.34 -33.55 75.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 110.326 179.93 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.897 HG12 HD21 ' A' ' 38' ' ' LEU . 14.1 t -68.83 -50.84 50.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.786 ' HA ' HD23 ' A' ' 38' ' ' LEU . 2.9 mtpm? -58.51 -40.17 82.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 28' ' ' LYS . . . -69.14 -41.03 77.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 47.6 t80 -54.65 -59.04 5.25 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.491 1.119 . . . . 0.0 110.981 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' VAL . . . . . 0.915 HG22 ' HG3' ' A' ' 30' ' ' ARG . 0.9 OUTLIER -66.57 -48.92 78.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 109.29 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.491 ' N ' ' CG1' ' A' ' 26' ' ' VAL . 65.6 m -54.04 -38.84 65.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 109.964 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 24' ' ' ALA . 0.5 OUTLIER -49.58 -39.36 34.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 109.238 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.408 ' C ' ' HG2' ' A' ' 30' ' ' ARG . 0.0 OUTLIER -120.36 25.14 10.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.953 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.915 ' HG3' HG22 ' A' ' 26' ' ' VAL . 1.8 mmt180 -150.31 -171.89 4.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 110.323 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.401 ' C ' ' N ' ' A' ' 33' ' ' LYS . . . -80.51 112.23 17.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -41.26 -30.91 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.439 1.087 . . . . 0.0 109.256 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.401 ' N ' ' C ' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -50.66 -29.37 10.92 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 109.273 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.402 ' O ' ' C ' ' A' ' 35' ' ' GLU . 5.1 t-20 -53.58 -29.72 38.79 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.418 ' OE2' ' CB ' ' A' ' 23' ' ' LYS . 1.6 mt-10 -38.33 -39.27 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 110.292 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 30.0 tp60 -72.67 -61.33 1.84 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.487 1.117 . . . . 0.0 110.352 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -49.38 -61.03 2.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.243 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.897 HD21 HG12 ' A' ' 22' ' ' VAL . 11.6 tp -48.71 -60.76 2.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 31.8 tt0 -40.05 -40.91 1.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.158 . . . . 0.0 110.289 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 4.6 tt -64.93 -50.89 64.7 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.572 1.17 . . . . 0.0 109.311 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.405 ' N ' ' O ' ' A' ' 38' ' ' LEU . 56.2 mt -58.8 -60.7 2.0 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 42' ' ' PHE . . . . . 0.514 ' CE2' ' CD1' ' A' ' 53' ' ' ILE . 43.8 t80 -41.41 -60.0 1.41 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 111.032 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 54.8 tttt -50.73 -52.07 43.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.6 -39.46 61.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.953 -179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 76.7 mt -71.8 -52.82 23.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 109.338 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -45.7 102.74 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.432 1.082 . . . . 0.0 109.285 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -92.58 -52.39 4.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.309 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -59.17 -52.5 65.45 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.118 . . . . 0.0 109.329 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 112.32 14.31 10.89 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.454 1.096 . . . . 0.0 110.982 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 5.0 p30 -64.44 -30.04 71.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 0.773 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 73.57 30.15 62.57 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.534 1.146 . . . . 0.0 110.963 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -138.73 179.2 6.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 0.757 . . . . 0.0 110.295 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.674 HD12 HG21 ' A' ' 22' ' ' VAL . 60.5 mt -147.83 156.49 9.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.265 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 54' ' ' ASP . . . . . 0.4 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 1.1 p30 -125.6 -176.24 3.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.155 . . . . 0.0 109.39 179.914 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.409 ' CG ' ' N ' ' A' ' 56' ' ' ASN . 14.5 pt20 -59.87 -49.25 78.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.409 ' N ' ' CG ' ' A' ' 55' ' ' GLN . 62.6 t30 -62.07 -60.36 3.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.416 1.072 . . . . 0.0 109.302 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -52.13 -30.68 27.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.575 1.172 . . . . 0.0 110.341 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.744 ' CD1' ' CE1' ' A' ' 6' ' ' PHE . 26.1 t80 -73.77 -37.7 64.91 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 0.0 110.953 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -63.57 -46.59 85.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.248 -179.903 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.1 -40.93 67.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.573 1.171 . . . . 0.0 109.221 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 61' ' ' PHE . . . . . 0.769 ' HZ ' HD11 ' A' ' 38' ' ' LEU . 11.9 t80 -57.03 -45.89 82.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.558 1.161 . . . . 0.0 111.038 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 74' ' ' LYS . . . . . 0.453 ' HG3' ' N ' ' A' ' 75' ' ' ILE . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.559 ' O ' HG23 ' A' ' 79' ' ' VAL . 63.3 mt -63.12 -45.22 99.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -56.05 -56.56 23.47 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.498 1.124 . . . . 0.0 111.035 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.4 mp -56.29 -58.18 9.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 0.774 . . . . 0.0 109.25 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 33.7 tttt -41.11 -59.45 1.49 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.273 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 79' ' ' VAL . . . . . 0.559 HG23 ' O ' ' A' ' 75' ' ' ILE . 55.6 t -45.73 -57.0 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -47.6 -49.91 25.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 11.7 t80 -58.64 -33.59 70.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.56 1.162 . . . . 0.0 110.991 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.495 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.6 OUTLIER -69.05 -39.76 78.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.582 1.176 . . . . 0.0 109.301 -179.944 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.12 -52.96 43.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 84' ' ' MET . . . . . 0.514 ' SD ' HD11 ' A' ' 92' ' ' LEU . 0.0 OUTLIER -46.82 -51.97 15.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 110.97 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -73.37 59.33 0.58 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.119 . . . . 0.0 109.249 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 7.9 p -82.92 -20.14 9.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.435 1.084 . . . . 0.0 109.356 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -69.96 -49.48 51.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.272 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 113.08 66.48 0.48 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.532 1.145 . . . . 0.0 110.996 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -116.61 -51.75 2.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 0.758 . . . . 0.0 109.275 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 102.41 -25.06 28.95 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.404 1.065 . . . . 0.0 110.96 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 2.0 mttt -119.99 164.97 15.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 0.751 . . . . 0.0 109.285 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 92' ' ' LEU . . . . . 0.514 HD11 ' SD ' ' A' ' 84' ' ' MET . 0.7 OUTLIER -131.84 172.23 12.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 109.339 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 26.1 p -139.3 170.02 16.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.423 179.91 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.99 -29.78 68.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.233 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -74.21 -51.83 14.26 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 110.298 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 63.5 tt0 -54.57 -45.74 73.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 110.326 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -69.57 -43.13 80.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.414 1.071 . . . . 0.0 109.271 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.3 m -52.17 -53.71 39.68 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.456 1.098 . . . . 0.0 110.391 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 66.4 m -67.72 -55.71 12.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 110.051 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 4.5 t80 -40.47 -47.97 2.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.997 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.442 ' CG ' HG11 ' A' ' 109' ' ' VAL . 4.7 m-85 -75.0 -38.36 61.6 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.598 1.186 . . . . 0.0 110.951 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.0 -40.54 22.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 5.1 mttm -52.04 -31.43 29.93 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -84.38 -53.59 5.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.623 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 136.58 -23.7 3.24 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.53 1.144 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.814 ' O ' HG12 ' A' ' 109' ' ' VAL . 3.0 tt -69.41 76.18 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.473 0.749 . . . . 0.0 109.256 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.718 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 31.1 mt-10 -74.88 -29.71 61.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 110.262 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 108' ' ' LYS . . . . . 0.462 ' O ' ' N ' ' A' ' 111' ' ' GLU . 8.2 mtmt -45.41 -55.89 5.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 109' ' ' VAL . . . . . 0.814 HG12 ' O ' ' A' ' 106' ' ' ILE . 7.8 p -46.68 -31.61 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.718 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -66.18 -41.2 90.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.461 1.101 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.462 ' N ' ' O ' ' A' ' 108' ' ' LYS . 1.9 tt0 -72.72 -43.59 62.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.87 -41.51 87.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.313 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 113' ' ' VAL . . . . . 0.506 HG23 ' O ' ' A' ' 109' ' ' VAL . 49.9 t -69.22 -44.67 80.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.355 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 3.4 mtm -52.49 -45.5 66.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.552 1.158 . . . . 0.0 111.019 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 1.4 mttt -75.22 -31.07 60.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -60.45 -56.08 25.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 109.278 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 24.1 t0 -93.11 88.07 5.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.335 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -119.85 36.99 4.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 2.3 p30 -100.55 30.74 3.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.16 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 77.31 -55.21 3.63 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.43 1.082 . . . . 0.0 111.039 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -40.39 -61.12 0.96 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.428 0.722 . . . . 0.0 109.233 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 74.79 23.85 73.83 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.548 1.155 . . . . 0.0 110.992 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 8.7 m-85 -133.36 155.9 48.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 0.752 . . . . 0.0 111.028 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 124' ' ' ILE . . . . . 0.411 ' C ' ' CG2' ' A' ' 125' ' ' THR . 49.7 pt -120.41 176.62 3.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 0.0 109.281 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 125' ' ' THR . . . . . 0.449 ' O ' ' CB ' ' A' ' 129' ' ' PHE . 21.3 p -148.75 -162.78 1.63 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 110.367 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 5.8 mt -75.37 -54.8 6.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.344 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -69.05 -49.49 57.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.344 179.917 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 17.0 tt0 -52.94 -41.38 64.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 110.273 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 129' ' ' PHE . . . . . 0.449 ' CB ' ' O ' ' A' ' 125' ' ' THR . 87.0 t80 -75.09 -33.99 61.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 111.007 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 1.2 tt -61.34 -49.45 76.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -69.16 -41.88 76.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.544 1.152 . . . . 0.0 110.285 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -53.03 -37.91 61.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.448 1.092 . . . . 0.0 111.098 179.908 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 18.7 m -51.91 -34.75 42.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.13 . . . . 0.0 109.995 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.34 -33.18 73.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.305 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 11.8 mt -74.0 -41.65 61.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.254 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.663 ' CE2' HG23 ' A' ' 17' ' ' VAL . 2.3 t80 -61.32 -46.49 90.07 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.537 1.148 . . . . 0.0 110.956 -179.915 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.08 -33.11 61.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.347 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -55.15 -59.86 4.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.58 1.175 . . . . 0.0 110.325 179.943 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.635 HD12 ' HG2' ' A' ' 21' ' ' GLU . 0.2 OUTLIER -54.27 -32.4 23.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.277 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 56.9 t0 -78.99 72.52 5.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 74.6 t -56.15 -30.92 30.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.439 1.087 . . . . 0.0 109.296 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -53.15 -47.72 68.52 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.579 1.174 . . . . 0.0 109.269 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 86.41 38.81 8.09 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.484 1.115 . . . . 0.0 110.989 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.404 ' OD1' ' N ' ' A' ' 15' ' ' GLY . 0.7 OUTLIER -96.32 -47.01 6.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 0.798 . . . . 0.0 109.35 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 15' ' ' GLY . . . . . 0.404 ' N ' ' OD1' ' A' ' 14' ' ' ASP . . . 110.72 41.2 1.24 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.563 1.164 . . . . 0.0 110.963 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.509 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -154.04 163.02 40.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 0.745 . . . . 0.0 109.3 179.934 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.663 HG23 ' CE2' ' A' ' 6' ' ' PHE . 7.4 t -122.09 157.52 26.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 109.223 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 9.9 p -125.21 173.62 8.65 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.521 1.138 . . . . 0.0 110.008 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.551 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 40.0 p90 -57.51 -43.7 84.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 110.995 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.551 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 2.1 mt-10 -75.14 -30.49 60.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.106 . . . . 0.0 110.324 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.635 ' HG2' HD12 ' A' ' 9' ' ' ILE . 2.4 tt0 -74.76 -45.48 43.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.257 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.601 HG13 HD22 ' A' ' 38' ' ' LEU . 7.5 p -63.58 -45.62 97.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.5 ' O ' ' CB ' ' A' ' 27' ' ' SER . 0.0 OUTLIER -67.59 -36.27 80.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.282 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.465 ' HB2' ' O ' ' A' ' 20' ' ' GLU . . . -69.15 -29.17 67.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.646 1.216 . . . . 0.0 109.291 -179.926 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 22.2 t80 -72.8 -53.93 10.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 111.04 179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' VAL . . . . . 0.776 HG22 ' HD2' ' A' ' 30' ' ' ARG . 1.0 OUTLIER -69.47 -57.25 8.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.557 1.16 . . . . 0.0 109.292 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.601 ' N ' HG12 ' A' ' 26' ' ' VAL . 38.5 m -46.79 -30.79 2.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 110.018 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.19 -34.74 68.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 26' ' ' VAL . 5.6 tptt -121.03 19.58 11.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.259 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.776 ' HD2' HG22 ' A' ' 26' ' ' VAL . 9.1 mtt180 -149.08 -173.44 4.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.152 . . . . 0.0 110.304 179.936 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.459 ' C ' ' N ' ' A' ' 33' ' ' LYS . . . -84.04 113.18 20.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.351 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.413 ' HA ' ' OG ' ' A' ' 27' ' ' SER . 1.2 tt -40.05 -28.77 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.459 ' N ' ' C ' ' A' ' 31' ' ' ALA . 0.3 OUTLIER -49.38 -22.53 1.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 109.24 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.405 ' O ' ' C ' ' A' ' 35' ' ' GLU . 6.3 t-20 -61.91 -35.23 77.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.135 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.5 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 8.0 pt-20 -38.75 -35.2 0.18 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.436 1.085 . . . . 0.0 110.315 179.915 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 35.9 tt0 -65.33 -60.81 2.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 110.329 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 40' ' ' LEU . 0.4 OUTLIER -64.8 -60.96 2.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.401 1.063 . . . . 0.0 109.318 179.95 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.601 HD22 HG13 ' A' ' 22' ' ' VAL . 5.1 tt -40.61 -47.54 2.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.5 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 33.6 tt0 -60.8 -44.72 96.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 110.327 179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 40' ' ' LEU . . . . . 0.433 ' N ' ' O ' ' A' ' 37' ' ' LEU . 1.0 OUTLIER -54.64 -60.71 2.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 0.0 109.242 -179.917 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.417 HD12 ' HB3' ' A' ' 44' ' ' SER . 1.5 tp -54.76 -51.19 54.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.548 1.155 . . . . 0.0 109.34 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 42' ' ' PHE . . . . . 0.413 ' N ' HG23 ' A' ' 41' ' ' ILE . 44.5 t80 -42.67 -59.57 1.87 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 43' ' ' LYS . . . . . 0.423 ' HG3' ' N ' ' A' ' 44' ' ' SER . 0.0 OUTLIER -60.5 -31.74 70.77 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.46 1.1 . . . . 0.0 109.24 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 44' ' ' SER . . . . . 0.423 ' N ' ' HG3' ' A' ' 43' ' ' LYS . 0.2 OUTLIER -61.38 -48.56 80.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.939 -179.921 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.453 ' O ' ' N ' ' A' ' 47' ' ' ALA . 21.7 mt -71.26 -57.13 8.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.26 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -40.63 97.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -80.12 -52.94 7.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 179.937 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 48' ' ' ASP . . . . . 0.448 ' CG ' ' ND2' ' A' ' 50' ' ' ASN . 0.5 OUTLIER -57.03 -59.35 5.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 116.26 15.91 6.89 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.552 1.158 . . . . 0.0 110.991 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 50' ' ' ASN . . . . . 0.448 ' ND2' ' CG ' ' A' ' 48' ' ' ASP . 4.3 p30 -63.86 -12.86 40.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 0.779 . . . . 0.0 109.268 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 64.36 17.87 62.39 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.509 1.131 . . . . 0.0 111.014 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 52' ' ' GLU . . . . . 0.535 ' O ' HG23 ' A' ' 53' ' ' ILE . 2.8 mt-10 -137.34 -175.07 3.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 110.286 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.535 HG23 ' O ' ' A' ' 52' ' ' GLU . 0.3 OUTLIER -158.68 -177.3 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -131.7 178.78 6.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.459 ' HA ' ' CE2' ' A' ' 6' ' ' PHE . 57.8 mt-30 -50.94 -53.09 35.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -62.73 -60.34 3.63 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.589 1.181 . . . . 0.0 109.32 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -47.11 -39.31 13.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 37.9 t80 -66.86 -45.26 78.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.991 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.591 ' O ' ' CD1' ' A' ' 62' ' ' TYR . . . -56.6 -39.19 73.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.123 . . . . 0.0 109.27 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -75.19 -36.29 61.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.161 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 61' ' ' PHE . . . . . 0.452 ' C ' ' CD1' ' A' ' 61' ' ' PHE . 2.1 t80 -61.97 -30.6 71.03 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 111.017 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 62' ' ' TYR . . . . . 0.591 ' CD1' ' O ' ' A' ' 59' ' ' ALA . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.986 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 40.7 mmtt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.245 -0.65 . . . . 0.0 109.245 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.726 ' O ' HG23 ' A' ' 79' ' ' VAL . 7.1 pt -54.84 -29.76 21.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 109.303 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -71.79 -41.51 55.87 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.477 1.111 . . . . 0.0 111.007 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.441 ' HA ' HD13 ' A' ' 77' ' ' LEU . 0.0 OUTLIER -67.11 -41.0 86.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 0.789 . . . . 0.0 109.285 -179.949 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.671 ' HD3' HD22 ' A' ' 126' ' ' LEU . 0.1 OUTLIER -72.9 -30.68 64.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.592 1.183 . . . . 0.0 109.348 179.96 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 79' ' ' VAL . . . . . 0.726 HG23 ' O ' ' A' ' 75' ' ' ILE . 2.6 t -67.48 -49.12 74.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.226 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -63.0 -50.46 70.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.335 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 1.5 m-85 -53.29 -41.63 65.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.534 1.147 . . . . 0.0 111.036 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.402 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -69.83 -33.51 72.41 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 3.2 tp -69.97 -31.55 69.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.291 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 11.0 tpt -59.06 -55.67 32.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 110.981 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.8 p-10 -77.66 95.45 4.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 69.4 t -67.16 -27.67 40.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.396 1.06 . . . . 0.0 109.257 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -50.22 -43.75 52.95 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 96.3 106.52 2.28 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.543 1.152 . . . . 0.0 111.049 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 89' ' ' ASP . . . . . 0.408 ' OD1' ' N ' ' A' ' 90' ' ' GLY . 6.3 p30 -167.28 -43.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 109.329 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 90' ' ' GLY . . . . . 0.408 ' N ' ' OD1' ' A' ' 89' ' ' ASP . . . 90.79 9.77 63.84 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.54 1.15 . . . . 0.0 110.982 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 23.4 pttt -129.61 151.19 50.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 0.793 . . . . 0.0 109.347 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 5.4 mp -133.88 173.55 11.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 93' ' ' THR . . . . . 0.437 HG22 ' CD1' ' A' ' 123' ' ' TYR . 8.4 p -119.89 -179.92 4.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 110.393 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 37.4 tttt -70.56 -35.79 73.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 109.321 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -74.51 -43.59 55.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 110.266 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 31.3 tt0 -59.15 -54.11 50.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.569 1.168 . . . . 0.0 110.322 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 97' ' ' VAL . . . . . 0.408 ' O ' ' N ' ' A' ' 100' ' ' PHE . 2.3 t -61.27 -59.98 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 45.6 m -43.48 -36.26 1.94 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 110.402 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 5.6 t -73.12 -42.23 63.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.449 1.093 . . . . 0.0 109.988 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.408 ' N ' ' O ' ' A' ' 97' ' ' VAL . 10.5 t80 -61.9 -51.93 66.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 111.048 179.937 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.561 ' CG ' HG11 ' A' ' 109' ' ' VAL . 8.3 m-85 -70.72 -29.87 66.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.463 1.102 . . . . 0.0 111.008 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.34 -33.83 0.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.83 -41.39 11.03 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.474 1.109 . . . . 0.0 109.34 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -87.34 -40.11 14.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.616 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 91.5 23.19 29.45 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.497 1.123 . . . . 0.0 110.98 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.468 HG23 ' O ' ' A' ' 106' ' ' ILE . 0.8 OUTLIER -80.92 79.43 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 0.743 . . . . 0.0 109.301 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.588 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 13.9 pt-20 -48.0 -29.82 3.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.567 1.167 . . . . 0.0 110.263 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.3 -51.52 6.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 109' ' ' VAL . . . . . 0.561 HG11 ' CG ' ' A' ' 101' ' ' PHE . 0.8 OUTLIER -58.42 -38.49 70.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.531 1.144 . . . . 0.0 109.329 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.588 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -55.84 -41.2 73.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.264 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -72.94 -38.28 66.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.153 . . . . 0.0 110.258 -179.919 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 5.6 mt-30 -59.65 -45.63 91.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 110.359 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 113' ' ' VAL . . . . . 0.474 ' O ' ' HB3' ' A' ' 116' ' ' ALA . 12.2 p -69.4 -42.18 81.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.243 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.09 -48.53 61.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 110.967 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 3.4 tttp -75.08 -31.17 61.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 109.339 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 116' ' ' ALA . . . . . 0.474 ' HB3' ' O ' ' A' ' 113' ' ' VAL . . . -51.26 -49.88 60.32 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.425 1.078 . . . . 0.0 109.304 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -76.98 79.13 3.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -78.07 -36.84 47.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.274 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 19.1 m120 -47.34 -51.76 18.47 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 0.0 109.296 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 103.09 62.02 0.7 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.387 1.054 . . . . 0.0 111.012 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -130.55 -55.95 1.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 0.753 . . . . 0.0 109.303 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 117.05 35.63 1.11 Allowed Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.462 1.101 . . . . 0.0 111.014 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.437 ' CD1' HG22 ' A' ' 93' ' ' THR . 89.1 m-85 -147.52 159.78 43.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.577 0.81 . . . . 0.0 110.974 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 10.2 tt -152.54 165.29 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.088 . . . . 0.0 109.364 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 11.3 p -138.26 -175.91 4.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.389 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 126' ' ' LEU . . . . . 0.671 HD22 ' HD3' ' A' ' 78' ' ' LYS . 0.2 OUTLIER -75.12 -39.92 60.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.444 1.09 . . . . 0.0 109.3 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 33.8 mt-10 -66.37 -43.81 84.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 110.271 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 35.0 tt0 -64.15 -32.12 73.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.466 1.104 . . . . 0.0 110.287 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 11.0 t80 -69.39 -56.38 7.64 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.487 1.117 . . . . 0.0 110.962 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 130' ' ' LEU . . . . . 0.754 ' C ' HD13 ' A' ' 130' ' ' LEU . 1.6 tm? -56.22 -59.84 4.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.937 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 131' ' ' GLU . . . . . 0.425 ' N ' HD13 ' A' ' 130' ' ' LEU . 9.8 mt-10 -48.52 -50.29 32.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 110.33 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 37.0 t80 -54.26 -35.37 62.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.387 1.054 . . . . 0.0 110.996 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 22.7 t -65.31 -30.04 70.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.968 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 4.7 tp . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 -179.976 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.339 -0.245 . . . . 0.0 110.339 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 4' ' ' ALA . . . . . 0.452 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -75.26 -42.97 53.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.433 1.083 . . . . 0.0 109.3 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.404 HD23 ' CZ ' ' A' ' 25' ' ' PHE . 0.7 OUTLIER -41.98 -60.0 1.55 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.143 . . . . 0.0 109.348 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.576 ' CE2' ' HB ' ' A' ' 17' ' ' VAL . 1.4 t80 -47.04 -32.49 4.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.98 179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -76.01 -41.04 52.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 109.277 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.0 tt0 -64.1 -60.38 3.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.283 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 3.5 tp -42.37 -29.83 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.437 1.086 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 18.2 t0 -81.79 63.82 6.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.38 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.406 ' O ' ' C ' ' A' ' 12' ' ' ASN . 66.1 t -43.29 -46.25 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.13 . . . . 0.0 109.348 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' ASN . . . . . 0.406 ' C ' ' O ' ' A' ' 11' ' ' VAL . 15.8 m120 -39.7 -45.6 1.72 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 109.337 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 81.46 46.56 6.82 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.47 1.106 . . . . 0.0 111.009 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -103.75 -27.99 11.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 0.772 . . . . 0.0 109.315 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 99.03 5.0 56.51 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.598 1.186 . . . . 0.0 111.033 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -123.42 159.13 29.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 0.777 . . . . 0.0 109.279 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.702 HG22 ' H ' ' A' ' 18' ' ' SER . 1.7 p -120.29 -170.76 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.333 179.895 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' SER . . . . . 0.725 ' O ' HG23 ' A' ' 22' ' ' VAL . 7.9 p -151.62 169.71 21.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.583 1.177 . . . . 0.0 109.991 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.594 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 5.5 p90 -58.68 -43.94 90.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.971 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.594 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 5.5 tt0 -64.51 -43.09 95.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.236 -179.938 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.6 mt-10 -64.13 -32.06 73.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 110.292 -179.951 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.865 ' CG1' HD11 ' A' ' 38' ' ' LEU . 55.7 t -66.38 -58.8 5.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.401 ' CE ' ' HG3' ' A' ' 20' ' ' GLU . 0.2 OUTLIER -54.98 -35.33 64.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.243 -179.929 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -68.82 -40.04 79.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.404 ' CZ ' HD23 ' A' ' 5' ' ' LEU . 14.6 t80 -56.8 -53.42 58.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 110.983 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 7.4 p -62.8 -38.52 81.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.475 1.109 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.883 ' HB2' HG22 ' A' ' 32' ' ' ILE . 0.0 OUTLIER -55.55 -29.32 58.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.994 179.962 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 18.1 pttm -42.58 -27.64 0.18 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 0.0 109.274 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.443 ' N ' ' C ' ' A' ' 27' ' ' SER . 11.7 ttmt -72.79 -92.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.505 ' O ' HG23 ' A' ' 32' ' ' ILE . 4.5 mmt180 -156.06 -66.64 0.11 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.398 1.061 . . . . 0.0 110.329 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.579 ' O ' ' ND2' ' A' ' 34' ' ' ASN . . . -54.75 89.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.883 HG22 ' HB2' ' A' ' 27' ' ' SER . 1.5 pt -88.89 26.97 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.436 1.085 . . . . 0.0 109.364 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.6 ttmt -95.56 -15.02 23.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.579 ' ND2' ' O ' ' A' ' 31' ' ' ALA . 2.5 p30 -56.64 -28.59 60.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.444 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 0.0 OUTLIER -37.19 -37.55 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -67.4 -61.93 1.67 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 110.294 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -61.26 -61.59 2.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.865 HD11 ' CG1' ' A' ' 22' ' ' VAL . 2.3 tm? -40.43 -57.33 1.82 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.342 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.444 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 1.6 tp60 -47.19 -52.78 14.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 110.287 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.27 -60.73 3.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.278 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 44.2 mt -43.69 -61.11 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' PHE . . . . . 0.564 ' CD2' ' HA ' ' A' ' 19' ' ' TYR . 40.3 t80 -40.85 -60.16 1.24 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.436 1.085 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.91 -46.82 11.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.244 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 50.0 m -61.92 -60.3 3.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.996 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.406 ' O ' ' N ' ' A' ' 47' ' ' ALA . 17.2 mm -52.45 -60.06 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.509 1.13 . . . . 0.0 109.315 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -42.11 99.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -88.88 -26.32 21.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 109.247 -179.937 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.2 t0 -71.63 -34.19 69.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.347 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 73.4 12.59 80.08 Favored Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.543 1.152 . . . . 0.0 110.998 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 50' ' ' ASN . . . . . 0.443 ' N ' ' OD1' ' A' ' 50' ' ' ASN . 7.8 p-10 -75.76 -12.2 60.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 0.769 . . . . 0.0 109.323 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 84.03 -12.96 51.97 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.554 1.159 . . . . 0.0 111.012 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -120.33 163.18 18.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 0.744 . . . . 0.0 110.273 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.907 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.5 OUTLIER -141.91 -178.54 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.236 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -123.82 -176.15 3.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.255 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 26.9 pt20 -60.57 -38.19 83.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 110.341 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -60.29 -60.41 3.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.305 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.907 ' CD ' HG22 ' A' ' 53' ' ' ILE . 33.7 mt-10 -51.29 -37.71 48.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.465 1.103 . . . . 0.0 110.256 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 19.8 t80 -66.57 -41.07 89.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 111.055 179.928 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.2 -43.38 92.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.356 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.5 mtpp -75.51 -30.76 59.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.367 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 69.0 t80 -61.3 -46.66 89.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.552 1.157 . . . . 0.0 111.077 179.932 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 16.3 t80 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 110.987 179.983 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 2.2 pttp . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 7.1 mm -58.69 -54.41 33.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.444 1.09 . . . . 0.0 109.296 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -48.86 -55.86 10.81 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.505 1.128 . . . . 0.0 111.015 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.3 tp -53.09 -39.1 63.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 0.773 . . . . 0.0 109.277 -179.932 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 15.3 tttt -61.84 -59.78 4.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 3.2 t -44.69 -45.89 2.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.594 1.184 . . . . 0.0 109.345 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.55 -49.24 77.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 12.1 t80 -52.48 -45.38 66.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.563 1.164 . . . . 0.0 111.007 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.5 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -70.52 -32.54 70.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.969 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -64.19 -37.45 87.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 84' ' ' MET . . . . . 0.483 ' O ' ' CZ ' ' A' ' 100' ' ' PHE . 18.7 mmt -65.84 -42.98 89.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 110.947 -179.938 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -71.23 95.74 1.32 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 98.7 t -93.49 -21.92 5.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.431 1.082 . . . . 0.0 109.293 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -59.03 -52.68 64.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 104.02 76.37 1.1 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.477 1.11 . . . . 0.0 110.986 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -144.05 -49.62 0.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.404 0.708 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 105.29 19.82 10.25 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.547 1.154 . . . . 0.0 111.091 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 91' ' ' LYS . . . . . 0.428 ' HG2' ' CB ' ' A' ' 125' ' ' THR . 5.4 mttp -135.63 152.97 51.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -126.12 167.56 15.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 9.7 p -136.37 -177.05 4.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.384 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 94' ' ' LYS . . . . . 0.408 ' O ' ' HB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -74.71 -41.74 59.63 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.481 1.113 . . . . 0.0 109.377 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 95' ' ' GLU . . . . . 0.428 ' O ' ' CB ' ' A' ' 99' ' ' SER . 4.6 tt0 -71.18 -31.3 67.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.125 . . . . 0.0 110.288 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.0 tt0 -72.57 -56.52 5.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 110.279 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 97' ' ' VAL . . . . . 0.682 HG22 ' CE2' ' A' ' 101' ' ' PHE . 0.5 OUTLIER -54.84 -45.98 75.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.46 1.1 . . . . 0.0 109.326 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 98' ' ' THR . . . . . 0.438 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 1.4 t -70.42 -29.55 66.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.396 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 99' ' ' SER . . . . . 0.428 ' CB ' ' O ' ' A' ' 95' ' ' GLU . 0.8 OUTLIER -65.17 -45.19 85.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.546 1.154 . . . . 0.0 110.023 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.483 ' CZ ' ' O ' ' A' ' 84' ' ' MET . 14.5 m-85 -75.28 -49.58 18.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.406 1.066 . . . . 0.0 111.012 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.682 ' CE2' HG22 ' A' ' 97' ' ' VAL . 4.6 m-85 -57.86 -37.02 73.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.994 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 4.7 mtpt -49.06 -46.37 44.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 109.277 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -47.04 -37.15 8.91 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -78.11 -54.08 6.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.585 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 127.24 -13.83 6.61 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.569 1.168 . . . . 0.0 110.962 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.486 ' O ' HG12 ' A' ' 109' ' ' VAL . 1.2 tp -76.15 74.16 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 0.786 . . . . 0.0 109.225 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.423 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.0 OUTLIER -73.15 -29.87 63.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.135 . . . . 0.0 110.284 179.942 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 6.6 tptm -44.94 -48.86 11.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.334 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 109' ' ' VAL . . . . . 0.561 ' O ' HG22 ' A' ' 113' ' ' VAL . 1.3 p -52.1 -40.22 29.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.156 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.492 ' HA ' HG22 ' A' ' 113' ' ' VAL . . . -65.96 -29.46 69.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.441 1.088 . . . . 0.0 109.311 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -75.86 -37.48 58.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.542 1.151 . . . . 0.0 110.336 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 112' ' ' GLN . . . . . 0.453 ' CG ' ' N ' ' A' ' 113' ' ' VAL . 1.6 pt20 -70.84 -44.12 67.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 110.325 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 113' ' ' VAL . . . . . 0.657 HG21 HG11 ' A' ' 97' ' ' VAL . 35.9 m -68.59 -37.36 77.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.31 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.0 tmt? -65.05 -42.49 94.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.549 1.156 . . . . 0.0 110.97 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.08 -32.04 61.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 116' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -60.1 -48.69 80.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -66.91 73.22 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.423 1.077 . . . . 0.0 109.308 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 118' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -99.79 27.71 5.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.408 1.067 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -83.06 -50.56 8.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 118.09 56.58 0.28 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.382 1.051 . . . . 0.0 110.99 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -146.53 -49.96 0.21 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 0.788 . . . . 0.0 109.248 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 122' ' ' GLY . . . . . 0.46 ' C ' ' CG ' ' A' ' 123' ' ' TYR . . . 88.22 39.78 6.75 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.556 1.16 . . . . 0.0 110.944 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.46 ' CG ' ' C ' ' A' ' 122' ' ' GLY . 59.6 m-85 -158.97 177.28 11.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 0.782 . . . . 0.0 110.984 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 3.2 tt -157.81 170.01 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 125' ' ' THR . . . . . 0.428 ' CB ' ' HG2' ' A' ' 91' ' ' LYS . 6.5 p -128.61 -173.12 2.88 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.48 1.112 . . . . 0.0 110.435 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -74.64 -51.1 15.38 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 0.0 109.268 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -64.8 -55.74 17.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 110.368 179.926 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 53.5 tt0 -49.94 -36.28 27.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.51 1.131 . . . . 0.0 110.278 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 71.6 t80 -72.14 -57.5 4.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -43.19 -50.12 6.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -61.82 -53.63 53.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 110.236 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -46.25 -29.69 1.71 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.494 1.121 . . . . 0.0 110.97 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 7.8 t -58.95 -30.76 68.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 110.005 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.149 . . . . 0.0 109.247 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 24.9 tt0 . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -47.03 -48.16 22.12 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.542 1.151 . . . . 0.0 109.352 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.409 ' O ' ' N ' ' A' ' 8' ' ' GLU . 0.5 OUTLIER -47.06 -59.9 2.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.257 179.974 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.751 ' CE1' ' CD1' ' A' ' 58' ' ' PHE . 14.5 t80 -48.81 -33.22 10.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 111.046 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.58 -33.12 62.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 179.929 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' GLU . . . . . 0.409 ' N ' ' O ' ' A' ' 5' ' ' LEU . 8.2 tt0 -66.54 -43.69 84.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.335 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.979 HD13 ' CD2' ' A' ' 25' ' ' PHE . 0.6 OUTLIER -44.36 -37.89 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.098 . . . . 0.0 109.325 179.952 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.405 ' HB2' ' ND2' ' A' ' 12' ' ' ASN . 2.5 p30 -97.56 64.92 1.86 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.301 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 65.1 t -44.53 -37.22 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.271 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' ASN . . . . . 0.421 ' CG ' ' N ' ' A' ' 13' ' ' GLY . 9.0 p30 -48.47 -41.04 28.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.245 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' GLY . . . . . 0.421 ' N ' ' CG ' ' A' ' 12' ' ' ASN . . . 93.12 71.67 1.17 Allowed Glycine 0 CA--C 1.529 0.912 0 O-C-N 124.516 1.135 . . . . 0.0 110.978 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -114.79 -41.44 3.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 0.733 . . . . 0.0 109.251 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 101.59 -14.62 57.73 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.478 1.111 . . . . 0.0 110.999 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.625 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -123.47 164.26 19.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.403 0.708 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.487 ' CG2' ' HB ' ' A' ' 53' ' ' ILE . 5.4 m -122.05 -170.11 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 179.943 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 24.5 p -148.72 175.62 11.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 110.02 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.588 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 19.0 p90 -54.55 -44.86 73.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.556 1.16 . . . . 0.0 111.023 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.588 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 0.0 OUTLIER -73.79 -39.1 64.39 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.487 1.117 . . . . 0.0 110.363 179.942 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -64.64 -44.88 89.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.39 1.056 . . . . 0.0 110.266 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.626 HG13 HD11 ' A' ' 38' ' ' LEU . 9.6 p -65.73 -38.03 81.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.29 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.424 ' O ' HG12 ' A' ' 26' ' ' VAL . 0.6 OUTLIER -59.66 -45.55 91.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.421 1.076 . . . . 0.0 109.257 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.19 -52.96 63.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.376 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.979 ' CD2' HD13 ' A' ' 9' ' ' ILE . 8.6 t80 -46.15 -57.47 4.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' VAL . . . . . 0.424 HG12 ' O ' ' A' ' 23' ' ' LYS . 14.2 p -62.52 -35.59 70.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.411 ' O ' ' C ' ' A' ' 28' ' ' LYS . 8.6 t -62.19 -48.43 80.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.966 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.411 ' C ' ' O ' ' A' ' 27' ' ' SER . 4.1 tmtt? -39.71 -32.47 0.14 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.403 ' N ' ' C ' ' A' ' 27' ' ' SER . 0.0 OUTLIER -80.37 -86.0 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 109.288 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 8.4 mmt180 -132.41 -171.4 2.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.266 -179.922 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -139.22 56.97 1.67 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.601 ' O ' HG22 ' A' ' 32' ' ' ILE . 17.2 mt -89.5 56.17 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER 66.05 44.45 2.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 109.302 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.499 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 8.4 p30 -68.72 -29.13 67.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 0.0 109.261 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -56.19 -60.0 4.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 39' ' ' GLN . 6.4 tm0? -64.05 -61.85 2.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.426 1.079 . . . . 0.0 110.323 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.64 -58.23 2.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.149 . . . . 0.0 109.349 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.626 HD11 HG13 ' A' ' 22' ' ' VAL . 6.9 tt -56.91 -35.62 69.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.533 1.146 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.419 ' N ' ' O ' ' A' ' 36' ' ' GLN . 0.0 OUTLIER -52.78 -55.43 22.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.591 1.182 . . . . 0.0 110.309 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.2 tp -60.24 -60.44 3.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.263 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 18.2 mt -45.08 -62.01 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' PHE . . . . . 0.74 ' O ' HG22 ' A' ' 45' ' ' ILE . 29.0 t80 -40.06 -60.86 0.96 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 110.98 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 43' ' ' LYS . . . . . 0.421 ' O ' ' N ' ' A' ' 46' ' ' ASP . 1.6 mptm? -51.53 -59.85 3.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 39.0 t -41.94 -60.62 1.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.006 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.74 HG22 ' O ' ' A' ' 42' ' ' PHE . 0.0 OUTLIER -57.93 -33.04 44.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.591 1.182 . . . . 0.0 109.325 179.949 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 46' ' ' ASP . . . . . 0.421 ' N ' ' O ' ' A' ' 43' ' ' LYS . 0.2 OUTLIER -75.12 107.84 7.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -101.09 -37.39 8.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 109.261 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 48' ' ' ASP . . . . . 0.445 ' OD1' ' N ' ' A' ' 49' ' ' GLY . 1.2 p30 -82.26 -48.13 11.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.564 1.165 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 49' ' ' GLY . . . . . 0.445 ' N ' ' OD1' ' A' ' 48' ' ' ASP . . . 102.19 34.6 4.19 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.484 1.115 . . . . 0.0 110.989 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 12.8 p30 -80.74 -24.52 38.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 0.762 . . . . 0.0 109.316 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 51' ' ' GLY . . . . . 0.403 ' HA2' ' CZ ' ' A' ' 42' ' ' PHE . . . 74.84 30.6 59.29 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.526 1.141 . . . . 0.0 110.944 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -139.33 163.38 32.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 0.766 . . . . 0.0 110.298 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.625 ' O ' ' HB1' ' A' ' 16' ' ' ALA . 28.2 mt -136.8 163.22 33.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 54' ' ' ASP . . . . . 0.475 ' N ' ' CG2' ' A' ' 53' ' ' ILE . 2.5 p30 -135.21 -172.61 3.1 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.442 1.089 . . . . 0.0 109.34 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 10.2 mp0 -59.07 -49.07 79.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.291 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.44 ' N ' ' OD1' ' A' ' 54' ' ' ASP . 0.9 OUTLIER -66.43 -60.74 2.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.263 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.506 ' OE2' ' CD1' ' A' ' 45' ' ' ILE . 3.7 mt-10 -49.66 -30.98 9.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 110.338 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.751 ' CD1' ' CE1' ' A' ' 6' ' ' PHE . 16.5 t80 -70.41 -49.99 43.23 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 1.106 . . . . 0.0 111.001 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.5 -39.61 64.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.448 1.092 . . . . 0.0 109.29 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 11.8 tttm -75.17 -37.38 61.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 61' ' ' PHE . . . . . 0.407 ' CD2' HG21 ' A' ' 45' ' ' ILE . 30.5 t80 -50.94 -52.71 39.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 111.005 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 2.8 m-85 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.952 -179.997 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 74' ' ' LYS . . . . . 0.465 ' HE2' ' CB ' ' A' ' 133' ' ' SER . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.835 ' O ' HG23 ' A' ' 79' ' ' VAL . 0.0 OUTLIER -48.1 -28.62 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 0.0 109.333 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -69.91 -59.67 5.39 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.499 1.125 . . . . 0.0 111.062 179.923 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.4 tp -53.99 -35.01 61.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 0.776 . . . . 0.0 109.32 179.926 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.483 ' HD2' HD13 ' A' ' 126' ' ' LEU . 0.0 OUTLIER -65.11 -52.98 52.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.103 . . . . 0.0 109.276 -179.958 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 79' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 75' ' ' ILE . 75.3 t -51.58 -56.67 4.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.132 . . . . 0.0 109.316 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -50.7 -56.17 13.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -49.14 -33.08 11.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 111.004 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.447 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -74.6 -44.16 52.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.424 1.077 . . . . 0.0 109.284 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.67 -55.55 33.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 84' ' ' MET . . . . . 0.429 ' HG2' ' CZ ' ' A' ' 100' ' ' PHE . 7.8 mtt -43.78 -53.05 6.23 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.481 1.113 . . . . 0.0 111.005 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -57.53 92.68 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.386 1.053 . . . . 0.0 109.262 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 8.4 p -81.91 -0.57 4.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.36 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -85.07 -25.71 27.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.341 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 71.64 93.49 0.08 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.443 1.089 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 89' ' ' ASP . . . . . 0.435 ' OD1' ' N ' ' A' ' 90' ' ' GLY . 0.6 OUTLIER -168.01 -51.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 0.762 . . . . 0.0 109.304 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 90' ' ' GLY . . . . . 0.435 ' N ' ' OD1' ' A' ' 89' ' ' ASP . . . 94.24 46.31 3.08 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.587 1.18 . . . . 0.0 111.017 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.8 pttt -153.61 120.71 5.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 0.749 . . . . 0.0 109.24 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 92' ' ' LEU . . . . . 0.498 ' CD1' ' CD ' ' A' ' 96' ' ' GLU . 2.2 mm? -118.96 159.22 24.23 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 93' ' ' THR . . . . . 0.565 HG22 ' HB2' ' A' ' 123' ' ' TYR . 12.8 p -119.64 179.84 4.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 110.4 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 94' ' ' LYS . . . . . 0.45 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.9 OUTLIER -71.06 -35.41 71.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.277 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 12.2 tt0 -73.04 -60.02 2.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.257 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.498 ' CD ' ' CD1' ' A' ' 92' ' ' LEU . 49.1 tt0 -49.34 -54.28 17.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 110.312 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 97' ' ' VAL . . . . . 0.732 HG22 ' CE2' ' A' ' 101' ' ' PHE . 1.6 p -58.08 -47.18 87.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.567 1.167 . . . . 0.0 109.295 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 98' ' ' THR . . . . . 0.453 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 1.9 m -55.57 -32.2 62.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.383 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -71.37 -57.61 4.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.944 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.429 ' CZ ' ' HG2' ' A' ' 84' ' ' MET . 40.6 t80 -55.11 -36.39 65.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 110.956 -179.932 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.732 ' CE2' HG22 ' A' ' 97' ' ' VAL . 3.7 m-85 -75.38 -33.84 61.07 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 110.981 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.07 -47.26 45.15 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 0.0 109.286 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 9.6 mttm -46.08 -30.17 1.78 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 0.0 109.243 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -80.99 -48.36 12.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.409 1.068 . . . . 0.0 109.616 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 114.36 0.14 23.62 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.746 ' O ' HG22 ' A' ' 106' ' ' ILE . 0.7 OUTLIER -87.64 86.75 2.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.407 0.71 . . . . 0.0 109.352 179.952 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.52 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 2.3 pt-20 -75.26 -28.65 59.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.519 1.137 . . . . 0.0 110.279 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 108' ' ' LYS . . . . . 0.432 ' CG ' HG23 ' A' ' 106' ' ' ILE . 1.1 pttt -46.19 -44.16 15.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 109' ' ' VAL . . . . . 0.62 HG12 ' O ' ' A' ' 106' ' ' ILE . 4.2 p -51.01 -35.26 14.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.52 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -57.82 -44.2 86.24 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.103 . . . . 0.0 109.32 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -68.35 -36.79 79.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 110.313 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 14.5 tt0 -62.42 -53.85 48.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.45 1.094 . . . . 0.0 110.304 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 113' ' ' VAL . . . . . 0.408 HG13 ' CG ' ' A' ' 94' ' ' LYS . 11.8 p -62.95 -32.99 58.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.5 ttt -64.28 -39.85 94.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.961 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -75.4 -30.41 60.08 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.149 . . . . 0.0 109.349 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -58.22 -52.39 65.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 3.8 t0 -64.43 83.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.259 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -93.55 -45.18 7.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 13.6 p30 -50.08 -34.53 22.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 109.26 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 82.21 96.02 0.5 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.456 1.098 . . . . 0.0 110.936 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 121' ' ' ASP . . . . . 0.404 ' OD2' ' CD2' ' A' ' 123' ' ' TYR . 1.8 t0 -142.1 -52.12 0.41 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 0.776 . . . . 0.0 109.25 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 131.06 -39.15 1.82 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.547 1.154 . . . . 0.0 111.04 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.565 ' HB2' HG22 ' A' ' 93' ' ' THR . 33.6 p90 -125.77 -176.55 3.65 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.389 0.699 . . . . 0.0 110.959 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 124' ' ' ILE . . . . . 0.456 HG23 ' C ' ' A' ' 123' ' ' TYR . 1.1 pt -153.68 168.58 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 11.4 p -127.86 -174.0 3.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.399 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 126' ' ' LEU . . . . . 0.483 HD13 ' HD2' ' A' ' 78' ' ' LYS . 2.8 pp -75.38 -37.04 60.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -68.61 -47.83 65.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 110.319 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 128' ' ' GLU . . . . . 0.409 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 43.2 tt0 -62.65 -33.37 74.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 110.249 -179.945 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 41.6 t80 -72.36 -40.0 67.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.998 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.26 -54.38 25.62 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.316 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 23.1 mt-10 -61.6 -33.84 74.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 0.0 110.306 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 132' ' ' PHE . . . . . 0.409 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 12.3 t80 -62.45 -38.79 91.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 111.005 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 133' ' ' SER . . . . . 0.465 ' CB ' ' HE2' ' A' ' 74' ' ' LYS . 2.2 t -67.29 -29.23 68.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 110.029 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.579 1.174 . . . . 0.0 109.342 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.266 -0.272 . . . . 0.0 110.266 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -52.8 -34.43 53.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.265 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -67.17 -45.4 77.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.365 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.819 ' CE1' HG23 ' A' ' 17' ' ' VAL . 0.2 OUTLIER -60.6 -57.07 14.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 111.049 179.976 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.89 -32.64 72.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.094 . . . . 0.0 109.307 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 5.3 tt0 -57.14 -57.64 11.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.4 1.063 . . . . 0.0 110.353 179.906 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.874 ' O ' HD13 ' A' ' 9' ' ' ILE . 0.1 OUTLIER -61.92 -34.38 62.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 42.7 t0 -69.66 62.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.159 . . . . 0.0 109.286 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.442 ' N ' ' O ' ' A' ' 9' ' ' ILE . 86.0 t -48.84 -35.18 6.65 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.579 1.174 . . . . 0.0 109.32 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.6 m120 -51.51 -46.44 63.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 109.302 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 78.2 39.24 23.7 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.516 1.135 . . . . 0.0 110.953 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -93.15 -29.75 15.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 0.757 . . . . 0.0 109.281 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 96.45 39.49 4.19 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.568 1.167 . . . . 0.0 111.032 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -159.07 170.22 22.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 0.0 109.325 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.819 HG23 ' CE1' ' A' ' 6' ' ' PHE . 2.4 t -132.42 163.81 36.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.427 1.079 . . . . 0.0 109.25 -179.913 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' SER . . . . . 0.499 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 1.7 p -130.53 171.52 12.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.431 1.082 . . . . 0.0 110.035 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.491 ' O ' HG12 ' A' ' 22' ' ' VAL . 2.0 t80 -58.3 -45.13 88.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.521 1.138 . . . . 0.0 111.07 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.42 ' HG2' ' N ' ' A' ' 21' ' ' GLU . 2.7 pt-20 -72.08 -31.02 65.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 1.154 . . . . 0.0 110.286 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.42 ' N ' ' HG2' ' A' ' 20' ' ' GLU . 3.0 tt0 -70.94 -46.16 62.92 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.498 1.124 . . . . 0.0 110.343 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.708 ' CG1' HD21 ' A' ' 38' ' ' LEU . 9.8 p -66.26 -36.5 77.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 109.297 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.5 ttmt -64.73 -43.76 92.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 109.334 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.31 -34.35 77.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.415 ' HD2' HG21 ' A' ' 9' ' ' ILE . 44.1 t80 -60.91 -60.18 4.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.079 . . . . 0.0 111.049 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 7.5 p -64.02 -32.38 57.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.403 ' O ' ' C ' ' A' ' 28' ' ' LYS . 43.4 t -52.73 -43.75 65.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.037 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 27' ' ' SER . 1.1 tttm -39.95 -38.49 0.71 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 0.0 109.241 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -76.95 -87.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.324 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.7 mmt85 -134.39 -168.72 2.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 110.33 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -143.66 53.06 1.32 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.426 ' O ' HG22 ' A' ' 32' ' ' ILE . 3.3 mt -83.32 65.7 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 109.34 179.934 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 64.45 34.14 10.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.327 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.518 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 8.4 p30 -56.76 -28.76 61.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 25.2 mt-10 -51.94 -61.41 2.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.279 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 39' ' ' GLN . 0.2 OUTLIER -68.42 -61.79 1.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.311 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.41 ' C ' ' O ' ' A' ' 36' ' ' GLN . 0.2 OUTLIER -39.83 -58.5 1.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.127 . . . . 0.0 109.302 179.94 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.708 HD21 ' CG1' ' A' ' 22' ' ' VAL . 4.1 tt -54.01 -42.61 69.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.352 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.475 ' O ' ' CB ' ' A' ' 43' ' ' LYS . 0.5 OUTLIER -59.81 -30.47 68.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 110.327 179.938 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.99 -61.31 1.83 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.536 HG23 ' N ' ' A' ' 42' ' ' PHE . 18.6 tt -57.54 -58.71 4.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.464 1.103 . . . . 0.0 109.293 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 42' ' ' PHE . . . . . 0.536 ' N ' HG23 ' A' ' 41' ' ' ILE . 28.7 t80 -47.3 -59.83 2.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.092 . . . . 0.0 110.99 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 43' ' ' LYS . . . . . 0.475 ' CB ' ' O ' ' A' ' 39' ' ' GLN . 0.0 OUTLIER -49.82 -41.08 44.0 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -62.79 -42.8 99.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 0.0 110.035 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.415 ' CG2' ' N ' ' A' ' 46' ' ' ASP . 1.2 tp -71.27 -47.81 57.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.596 1.185 . . . . 0.0 109.292 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 46' ' ' ASP . . . . . 0.415 ' N ' ' CG2' ' A' ' 45' ' ' ILE . 1.0 OUTLIER -66.88 95.52 0.37 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 109.294 179.968 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -73.06 -40.58 64.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.374 179.927 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -79.69 -51.36 9.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 98.9 34.48 5.17 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 50' ' ' ASN . . . . . 0.401 ' N ' ' OD1' ' A' ' 50' ' ' ASN . 4.7 p30 -66.27 -29.76 70.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 0.785 . . . . 0.0 109.268 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 102.75 -0.41 48.87 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.544 1.153 . . . . 0.0 111.068 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -134.78 169.14 17.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.5 0.765 . . . . 0.0 110.339 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.489 ' CD1' ' HB ' ' A' ' 17' ' ' VAL . 0.8 OUTLIER -138.07 -175.35 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.523 1.139 . . . . 0.0 109.273 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 54' ' ' ASP . . . . . 0.516 ' OD1' ' N ' ' A' ' 56' ' ' ASN . 3.4 p30 -126.98 -158.57 0.88 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.443 1.089 . . . . 0.0 109.201 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -69.46 -60.93 2.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 110.287 -179.941 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.516 ' N ' ' OD1' ' A' ' 54' ' ' ASP . 2.4 t30 -56.7 -60.58 3.34 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -41.42 -41.83 2.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 110.272 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.451 ' CE2' ' HB2' ' A' ' 6' ' ' PHE . 1.4 t80 -69.76 -40.24 76.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 111.01 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 59' ' ' ALA . . . . . 0.424 ' N ' ' O ' ' A' ' 56' ' ' ASN . . . -55.4 -46.3 76.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.33 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 17.6 tttm -67.32 -46.35 73.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.599 1.187 . . . . 0.0 109.291 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 11.2 t80 -50.72 -48.83 58.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.467 1.104 . . . . 0.0 111.011 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 1.7 t80 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 111.078 179.96 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 69.9 mttt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.508 ' O ' HG23 ' A' ' 79' ' ' VAL . 12.0 mm -62.56 -46.86 95.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -47.31 -59.68 5.65 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.493 1.12 . . . . 0.0 110.98 -179.941 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.1 tp -56.57 -48.72 76.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 0.771 . . . . 0.0 109.282 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 52.2 tttt -47.69 -43.87 26.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.343 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 79' ' ' VAL . . . . . 0.508 HG23 ' O ' ' A' ' 75' ' ' ILE . 75.2 t -62.1 -59.04 4.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.398 1.061 . . . . 0.0 109.254 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -44.07 -57.98 3.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 3.9 m-30 -54.12 -36.35 63.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 111.037 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.43 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -66.86 -36.28 81.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 0.0 109.243 -179.959 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.93 -42.72 89.74 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 1.143 . . . . 0.0 109.252 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 84' ' ' MET . . . . . 0.452 ' O ' ' N ' ' A' ' 86' ' ' VAL . 3.0 mtp -54.47 -51.44 65.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 111.069 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -63.86 78.46 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 86' ' ' VAL . . . . . 0.452 ' N ' ' O ' ' A' ' 84' ' ' MET . 69.1 t -67.15 -29.81 47.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 87' ' ' ASP . . . . . 0.407 ' OD1' ' N ' ' A' ' 88' ' ' GLY . 1.3 p30 -68.12 -48.55 65.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 88' ' ' GLY . . . . . 0.407 ' N ' ' OD1' ' A' ' 87' ' ' ASP . . . 99.78 78.47 1.37 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.59 1.181 . . . . 0.0 111.042 -179.889 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -130.97 -45.91 1.03 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 0.793 . . . . 0.0 109.32 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 90' ' ' GLY . . . . . 0.584 ' O ' HD23 ' A' ' 126' ' ' LEU . . . 108.02 1.36 33.91 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.473 1.108 . . . . 0.0 111.038 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.9 mttm -122.07 176.44 5.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 0.745 . . . . 0.0 109.284 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -154.33 168.25 27.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.438 1.086 . . . . 0.0 109.297 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 93' ' ' THR . . . . . 0.481 HG22 ' CD2' ' A' ' 123' ' ' TYR . 30.7 p -130.31 -176.09 3.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 110.442 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 94' ' ' LYS . . . . . 0.424 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -74.74 -34.01 62.45 Favored 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 95' ' ' GLU . . . . . 0.403 ' N ' ' HG2' ' A' ' 94' ' ' LYS . 0.6 OUTLIER -70.05 -50.0 45.58 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 110.225 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -59.18 -60.62 3.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 110.288 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 97' ' ' VAL . . . . . 0.534 HG22 ' CE2' ' A' ' 101' ' ' PHE . 0.4 OUTLIER -50.69 -44.43 25.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 98' ' ' THR . . . . . 0.424 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 10.3 m -63.21 -29.86 71.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 110.431 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.26 -50.2 19.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.968 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 7.8 t80 -57.97 -46.17 85.56 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 111.005 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.824 ' CD2' HG11 ' A' ' 109' ' ' VAL . 11.5 m-85 -74.65 -30.35 61.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 110.975 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 6.6 mttt -41.6 -29.92 0.2 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.518 1.136 . . . . 0.0 109.217 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 103' ' ' LYS . . . . . 0.424 ' N ' ' C ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -44.26 -38.67 3.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 109.231 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 24.0 m-70 -97.95 -42.51 7.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 109.573 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 105' ' ' GLY . . . . . 0.408 ' O ' ' N ' ' A' ' 107' ' ' GLU . . . 94.75 17.13 39.51 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 106' ' ' ILE . . . . . . . . . . . . . 2.0 pt -66.23 76.98 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.493 0.761 . . . . 0.0 109.238 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.576 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 1.7 pp20? -46.32 -29.79 1.8 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.426 1.079 . . . . 0.0 110.295 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 108' ' ' LYS . . . . . 0.416 ' O ' ' N ' ' A' ' 111' ' ' GLU . 1.5 tppt? -43.18 -51.73 5.9 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.501 1.126 . . . . 0.0 109.335 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 109' ' ' VAL . . . . . 0.824 HG11 ' CD2' ' A' ' 101' ' ' PHE . 3.8 t -48.79 -40.24 11.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.294 179.918 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.576 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -57.94 -35.22 70.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.416 ' N ' ' O ' ' A' ' 108' ' ' LYS . 2.5 tp10 -74.32 -39.23 62.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 110.282 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 112' ' ' GLN . . . . . 0.482 ' O ' ' HB2' ' A' ' 116' ' ' ALA . 4.5 mm-40 -67.85 -32.08 72.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 110.275 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 35.9 t -75.01 -44.48 44.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.338 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.06 -43.52 91.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 111.009 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 2.1 tttm -75.33 -32.74 61.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.458 1.099 . . . . 0.0 109.254 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 116' ' ' ALA . . . . . 0.482 ' HB2' ' O ' ' A' ' 112' ' ' GLN . . . -64.23 -54.09 38.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.287 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 2.1 t70 -66.34 77.4 0.1 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 118' ' ' ALA . . . . . 0.409 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -72.79 -45.76 56.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -52.7 -31.87 39.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 72.65 113.96 0.06 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.485 1.116 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 121' ' ' ASP . . . . . 0.425 ' OD1' ' N ' ' A' ' 122' ' ' GLY . 22.1 p-10 -178.0 -41.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 0.753 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 122' ' ' GLY . . . . . 0.425 ' N ' ' OD1' ' A' ' 121' ' ' ASP . . . 94.26 35.17 6.1 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.518 1.136 . . . . 0.0 111.059 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.481 ' CD2' HG22 ' A' ' 93' ' ' THR . 9.7 t80 -155.7 119.67 4.51 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.507 0.769 . . . . 0.0 110.987 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 16.6 tt -121.93 170.35 12.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 6.9 p -129.88 -176.75 4.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 110.417 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 126' ' ' LEU . . . . . 0.584 HD23 ' O ' ' A' ' 90' ' ' GLY . 2.7 mm? -74.32 -43.06 58.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 109.282 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -66.76 -55.87 13.05 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.492 1.12 . . . . 0.0 110.365 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 128' ' ' GLU . . . . . 0.478 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 55.0 tt0 -45.94 -36.3 5.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.261 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -74.76 -52.06 12.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 111.042 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -48.52 -55.12 11.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -64.69 -49.57 70.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 110.286 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 132' ' ' PHE . . . . . 0.478 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 14.9 t80 -48.63 -33.58 10.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 110.99 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 5.6 t -53.86 -39.93 66.08 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.558 1.161 . . . . 0.0 110.009 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.292 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 17.7 mt-10 . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 4' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -67.35 -29.95 69.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 109.408 179.893 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.491 HD23 ' HZ ' ' A' ' 25' ' ' PHE . 2.5 tp -42.12 -59.98 1.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 49.1 t80 -47.32 -32.77 5.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 111.027 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -73.06 -54.21 9.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 36.0 tt0 -46.4 -42.96 15.88 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 110.317 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.9 HD11 ' CE1' ' A' ' 25' ' ' PHE . 1.5 mt -51.06 -29.68 8.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.26 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.432 ' N ' ' O ' ' A' ' 7' ' ' LYS . 42.3 m-20 -67.38 70.06 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.705 HG23 ' H ' ' A' ' 12' ' ' ASN . 3.1 m -40.44 -64.33 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 109.354 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' ASN . . . . . 0.705 ' H ' HG23 ' A' ' 11' ' ' VAL . 1.8 p30 -45.98 -46.58 16.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.444 1.09 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' GLY . . . . . 0.453 ' N ' ' CG ' ' A' ' 12' ' ' ASN . . . 94.77 94.37 1.66 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.464 1.102 . . . . 0.0 111.008 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.467 ' OD1' ' N ' ' A' ' 14' ' ' ASP . 5.1 p-10 -141.04 -47.09 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 0.75 . . . . 0.0 109.248 -179.944 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 122.17 -9.55 9.55 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.489 1.118 . . . . 0.0 110.971 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -122.22 175.16 6.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 0.744 . . . . 0.0 109.246 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.877 HG22 ' HB3' ' A' ' 21' ' ' GLU . 0.5 OUTLIER -134.52 177.38 6.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 18' ' ' SER . . . . . 0.657 ' N ' HG13 ' A' ' 17' ' ' VAL . 27.6 p -122.89 -174.79 3.01 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.368 1.042 . . . . 0.0 110.004 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.493 ' O ' HG12 ' A' ' 22' ' ' VAL . 22.9 p90 -69.13 -37.97 78.61 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.403 1.064 . . . . 0.0 110.991 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.476 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 6.3 tt0 -76.58 -37.55 56.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.298 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.877 ' HB3' HG22 ' A' ' 17' ' ' VAL . 8.0 tt0 -67.28 -40.23 86.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.569 1.168 . . . . 0.0 110.293 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.858 HG13 HD21 ' A' ' 38' ' ' LEU . 9.8 p -70.12 -42.54 79.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.351 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.453 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -64.93 -29.95 70.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 179.973 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.453 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -71.61 -45.44 62.12 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.562 1.164 . . . . 0.0 109.206 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.9 ' CE1' HD11 ' A' ' 9' ' ' ILE . 5.9 t80 -58.9 -53.59 56.69 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.526 1.141 . . . . 0.0 110.957 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' VAL . . . . . 0.447 HG11 HD13 ' A' ' 38' ' ' LEU . 9.7 p -56.48 -49.67 76.29 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.411 0 O-C-N 124.47 1.106 . . . . 0.0 109.249 -179.931 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.443 ' N ' HG13 ' A' ' 26' ' ' VAL . 11.7 p -43.84 -49.17 8.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 110.009 -179.93 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.26 -29.52 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 109.265 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.416 ' N ' ' C ' ' A' ' 27' ' ' SER . 6.2 ttmt -74.34 -76.95 0.12 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.284 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 5.0 mmm180 -133.8 -168.64 2.15 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 110.324 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -151.26 52.81 0.84 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.227 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.532 HG23 ' N ' ' A' ' 33' ' ' LYS . 9.7 tp -101.2 -55.35 6.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.532 ' N ' HG23 ' A' ' 32' ' ' ILE . 3.9 mttt -161.42 39.98 0.14 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.576 1.173 . . . . 0.0 109.331 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.491 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 3.4 p-10 -66.87 -34.37 77.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 32.2 tt0 -65.93 -55.99 14.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.302 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 6.7 tp-100 -55.44 -60.6 3.19 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.581 1.176 . . . . 0.0 110.27 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -51.36 -56.91 10.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 109.279 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.858 HD21 HG13 ' A' ' 22' ' ' VAL . 0.7 OUTLIER -51.32 -33.2 28.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.108 . . . . 0.0 109.298 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -63.44 -48.35 78.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 1.093 . . . . 0.0 110.264 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.0 mp -61.07 -60.63 3.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.31 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.455 HG22 ' CE1' ' A' ' 61' ' ' PHE . 61.4 mt -50.98 -60.42 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 42' ' ' PHE . . . . . 0.476 ' CB ' ' O ' ' A' ' 38' ' ' LEU . 48.3 t80 -42.57 -61.51 1.21 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.955 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.12 -29.86 58.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.44 1.088 . . . . 0.0 109.267 -179.916 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 44' ' ' SER . . . . . 0.415 ' N ' ' O ' ' A' ' 41' ' ' ILE . 0.2 OUTLIER -66.71 -56.26 11.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 110.06 179.944 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.434 HG22 ' O ' ' A' ' 42' ' ' PHE . 9.6 tp -65.14 -37.88 81.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.452 1.095 . . . . 0.0 109.325 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -55.86 99.85 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 0.0 109.347 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -112.73 -45.77 3.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 48' ' ' ASP . . . . . 0.419 ' OD2' ' ND2' ' A' ' 50' ' ' ASN . 1.0 OUTLIER -66.9 -40.87 87.86 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.334 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 104.8 15.64 19.76 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.501 1.125 . . . . 0.0 110.984 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 50' ' ' ASN . . . . . 0.428 ' OD1' ' N ' ' A' ' 51' ' ' GLY . 12.8 p30 -74.31 -29.23 61.53 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.566 0.804 . . . . 0.0 109.323 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 51' ' ' GLY . . . . . 0.428 ' N ' ' OD1' ' A' ' 50' ' ' ASN . . . 72.96 30.66 63.01 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.424 1.077 . . . . 0.0 111.033 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -126.56 165.4 19.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 0.746 . . . . 0.0 110.279 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.76 HG23 ' HB2' ' A' ' 57' ' ' GLU . 74.1 mt -136.81 119.96 21.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 22.9 p30 -117.19 -177.39 3.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.433 1.083 . . . . 0.0 109.34 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -39.39 -41.29 0.92 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.543 1.152 . . . . 0.0 110.303 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -65.73 -60.61 2.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.56 1.163 . . . . 0.0 109.34 179.94 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.76 ' HB2' HG23 ' A' ' 53' ' ' ILE . 2.2 mm-40 -55.7 -33.91 64.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.336 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.401 ' O ' ' CB ' ' A' ' 61' ' ' PHE . 30.6 t80 -64.02 -58.15 7.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -49.67 -45.16 48.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 0.0 109.272 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 9.5 mttt -67.91 -29.83 69.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.343 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 61' ' ' PHE . . . . . 0.455 ' CE1' HG22 ' A' ' 41' ' ' ILE . 0.5 OUTLIER -61.77 -56.39 20.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.438 1.086 . . . . 0.0 111.025 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 10.3 t80 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.417 1.073 . . . . 0.0 110.952 -179.955 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 9.9 mmtt . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.538 ' O ' HG23 ' A' ' 79' ' ' VAL . 1.3 pp -58.36 -29.73 38.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -69.06 -59.78 5.66 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.481 1.113 . . . . 0.0 110.985 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.704 HD21 ' CE2' ' A' ' 129' ' ' PHE . 10.5 tt -56.21 -32.1 64.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 0.772 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 16.5 ttpt -68.73 -49.79 55.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 79' ' ' VAL . . . . . 0.538 HG23 ' O ' ' A' ' 75' ' ' ILE . 12.8 t -55.04 -48.54 75.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -56.58 -50.42 71.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.334 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.644 ' CE2' HD12 ' A' ' 92' ' ' LEU . 2.5 t80 -56.6 -32.78 65.59 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 1.154 . . . . 0.0 111.025 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.45 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -75.29 -35.43 61.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 179.959 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.14 -47.08 87.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.31 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 38.7 mmt -55.03 -38.09 67.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 111.0 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -78.15 62.31 2.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -87.62 13.42 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.351 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -101.77 -33.06 9.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.577 1.173 . . . . 0.0 109.173 -179.904 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 102.86 89.7 2.11 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.413 1.07 . . . . 0.0 111.026 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -157.47 -48.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 0.749 . . . . 0.0 109.354 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 89.35 20.54 44.79 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.424 1.078 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 9.3 pttt -153.49 156.01 37.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 0.745 . . . . 0.0 109.26 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 92' ' ' LEU . . . . . 0.644 HD12 ' CE2' ' A' ' 81' ' ' TYR . 17.6 mt -120.29 165.24 15.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.349 179.936 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 93' ' ' THR . . . . . 0.523 HG22 ' CD2' ' A' ' 123' ' ' TYR . 1.2 p -120.3 -175.16 2.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.435 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 94' ' ' LYS . . . . . 0.448 ' CE ' ' HB2' ' A' ' 117' ' ' ASP . 86.9 mttt -75.57 -50.02 16.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 109.279 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 95' ' ' GLU . . . . . 0.444 ' O ' HG22 ' A' ' 98' ' ' THR . 8.8 pt-20 -58.03 -36.72 73.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 110.316 179.909 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 96' ' ' GLU . . . . . 0.474 ' OE1' HD23 ' A' ' 92' ' ' LEU . 46.2 mt-10 -69.68 -60.56 2.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 110.35 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 97' ' ' VAL . . . . . 0.472 ' O ' ' CD1' ' A' ' 101' ' ' PHE . 0.3 OUTLIER -48.17 -44.02 12.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.132 . . . . 0.0 109.306 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 98' ' ' THR . . . . . 0.723 ' OG1' ' HB2' ' A' ' 110' ' ' ALA . 0.6 OUTLIER -72.03 -29.57 64.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.445 -179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 4.8 t -67.64 -44.27 78.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.006 179.936 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -75.22 -43.72 50.18 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.959 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.472 ' CD1' ' O ' ' A' ' 97' ' ' VAL . 4.1 m-85 -65.67 -30.43 71.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.145 . . . . 0.0 110.978 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -42.69 -30.98 0.41 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.532 1.145 . . . . 0.0 109.264 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 1.2 mptp? -50.1 -42.22 49.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.109 . . . . 0.0 109.33 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 104' ' ' HIS . . . . . 0.401 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.1 OUTLIER -63.93 -58.74 5.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.097 . . . . 0.0 109.605 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.39 -24.1 4.21 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.439 1.087 . . . . 0.0 111.055 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.625 HG23 ' O ' ' A' ' 106' ' ' ILE . 0.6 OUTLIER -73.44 78.65 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.505 0.767 . . . . 0.0 109.342 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.407 ' HG3' ' N ' ' A' ' 108' ' ' LYS . 2.7 pt-20 -63.1 -30.14 71.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.319 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 108' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.1 OUTLIER -43.73 -38.29 3.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 0.0 109.332 179.981 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 109' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -43.92 -30.93 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.35 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.723 ' HB2' ' OG1' ' A' ' 98' ' ' THR . . . -60.62 -47.07 87.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 109.369 179.923 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' A' ' 108' ' ' LYS . 25.8 tt0 -70.21 -31.13 68.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.232 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.63 -48.48 77.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.249 -179.919 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 11.6 p -69.58 -36.38 70.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.602 1.189 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.9 ttt -56.73 -47.31 80.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.136 . . . . 0.0 111.032 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 8.0 mttt -75.27 -30.88 60.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 1.094 . . . . 0.0 109.256 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -57.61 -52.43 65.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 109.287 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 117' ' ' ASP . . . . . 0.448 ' HB2' ' CE ' ' A' ' 94' ' ' LYS . 12.0 t70 -44.07 -65.62 0.49 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 40.45 29.8 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 109.309 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 119' ' ' ASN . . . . . 0.444 ' N ' ' C ' ' A' ' 117' ' ' ASP . 34.0 m120 -107.01 -49.1 3.35 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.474 1.109 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 111.29 62.1 0.48 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.435 1.084 . . . . 0.0 111.026 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 1.6 p-10 -156.31 -47.13 0.07 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.545 0.791 . . . . 0.0 109.296 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 122' ' ' GLY . . . . . 0.416 ' C ' ' CD1' ' A' ' 123' ' ' TYR . . . 88.89 25.98 27.99 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.481 1.113 . . . . 0.0 111.05 -179.916 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.523 ' CD2' HG22 ' A' ' 93' ' ' THR . 36.0 m-85 -146.44 158.97 43.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.578 0.811 . . . . 0.0 110.972 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 124' ' ' ILE . . . . . 0.484 ' CG2' ' N ' ' A' ' 125' ' ' THR . 46.2 mt -144.94 163.53 13.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 125' ' ' THR . . . . . 0.484 ' N ' ' CG2' ' A' ' 124' ' ' ILE . 71.0 p -121.13 172.15 8.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.432 1.082 . . . . 0.0 110.389 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 1.2 pp -67.0 -34.89 78.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.443 1.089 . . . . 0.0 109.299 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -70.21 -46.49 64.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.329 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 49.4 tt0 -64.18 -32.4 73.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 129' ' ' PHE . . . . . 0.704 ' CE2' HD21 ' A' ' 77' ' ' LEU . 12.5 t80 -71.17 -44.58 65.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.938 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 130' ' ' LEU . . . . . 0.811 HD13 ' N ' ' A' ' 131' ' ' GLU . 0.3 OUTLIER -61.24 -56.39 21.14 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.468 1.105 . . . . 0.0 109.276 -179.938 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 131' ' ' GLU . . . . . 0.811 ' N ' HD13 ' A' ' 130' ' ' LEU . 1.2 tt0 -58.32 -43.46 88.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -51.84 -41.85 62.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.954 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -52.05 -29.73 22.52 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.554 1.159 . . . . 0.0 110.012 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.57 1.169 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -58.18 -36.28 72.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.344 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.41 -59.7 3.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.566 ' CZ ' ' HB ' ' A' ' 17' ' ' VAL . 18.7 t80 -49.39 -35.61 19.4 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.555 1.159 . . . . 0.0 110.966 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.3 -38.86 60.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 109.278 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 -60.99 -57.72 11.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.493 HG22 ' O ' ' A' ' 6' ' ' PHE . 0.9 OUTLIER -46.2 -36.54 2.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 109.261 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 38.2 t0 -72.09 73.85 0.92 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.519 1.137 . . . . 0.0 109.333 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 78.2 t -51.25 -42.37 26.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 12.2 m120 -49.19 -38.93 27.53 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.478 1.111 . . . . 0.0 109.352 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 73.4 55.06 6.34 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.498 1.124 . . . . 0.0 111.01 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -109.97 -26.34 9.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.415 0.715 . . . . 0.0 109.286 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 97.95 12.6 45.95 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.529 1.143 . . . . 0.0 110.973 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -132.78 157.63 44.48 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.526 0.78 . . . . 0.0 109.344 179.938 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.566 ' HB ' ' CZ ' ' A' ' 6' ' ' PHE . 1.6 p -119.65 171.54 7.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' SER . . . . . 0.446 ' H ' HG22 ' A' ' 17' ' ' VAL . 25.7 p -132.73 -176.92 4.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.57 1.169 . . . . 0.0 109.965 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.576 ' HB2' ' CZ ' ' A' ' 42' ' ' PHE . 2.0 t80 -71.08 -34.76 71.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.155 . . . . 0.0 110.979 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.1 mt-10 -74.57 -37.0 63.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.569 1.168 . . . . 0.0 110.262 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -73.76 -45.17 53.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.575 1.172 . . . . 0.0 110.328 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.827 HG13 HD21 ' A' ' 38' ' ' LEU . 1.4 p -61.0 -46.71 96.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 109.249 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.44 ' N ' ' CG1' ' A' ' 22' ' ' VAL . 38.6 pttt -64.09 -38.33 90.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -65.77 -38.35 88.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.564 1.165 . . . . 0.0 109.337 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -63.94 -60.29 3.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 111.057 179.937 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' VAL . . . . . 0.641 HG11 HD13 ' A' ' 38' ' ' LEU . 12.7 p -52.4 -42.88 39.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 86.2 p -64.08 -33.31 75.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.006 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.5 ttpp -45.77 -32.57 2.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 0.0 109.326 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -76.19 -69.0 0.53 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.085 . . . . 0.0 109.251 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 13.3 mtp180 -141.62 -166.85 2.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.309 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.29 68.02 1.34 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.583 1.177 . . . . 0.0 109.284 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 19.6 pt -104.17 40.25 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.419 1.074 . . . . 0.0 109.31 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 79.12 36.75 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 0.0 109.292 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.492 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 8.3 p30 -62.1 -28.88 69.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.357 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.79 -56.82 16.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.31 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.415 ' O ' ' N ' ' A' ' 39' ' ' GLN . 8.6 tt0 -66.08 -60.94 2.33 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -43.78 -53.13 6.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.827 HD21 HG13 ' A' ' 22' ' ' VAL . 0.9 OUTLIER -61.17 -36.47 79.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 109.293 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.465 ' O ' ' CB ' ' A' ' 43' ' ' LYS . 3.2 tt0 -61.59 -34.04 74.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 110.329 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.08 -60.77 2.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.58 HG23 ' H ' ' A' ' 42' ' ' PHE . 7.3 tp -56.75 -60.38 2.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 42' ' ' PHE . . . . . 0.58 ' H ' HG23 ' A' ' 41' ' ' ILE . 68.7 t80 -46.31 -51.77 14.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.122 . . . . 0.0 110.98 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 43' ' ' LYS . . . . . 0.465 ' CB ' ' O ' ' A' ' 39' ' ' GLN . 0.9 OUTLIER -56.23 -34.58 66.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.269 -179.963 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.75 -61.61 1.7 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 109.986 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.715 HG21 ' HA ' ' A' ' 61' ' ' PHE . 2.7 pp -57.38 -44.86 85.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 46' ' ' ASP . . . . . 0.578 ' N ' HD12 ' A' ' 45' ' ' ILE . 24.3 t0 -114.34 100.65 8.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.107 . . . . 0.0 109.314 -179.935 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -121.09 4.97 10.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 48' ' ' ASP . . . . . 0.433 ' O ' ' C ' ' A' ' 49' ' ' GLY . 1.3 p30 -89.26 36.34 0.82 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 49' ' ' GLY . . . . . 0.433 ' C ' ' O ' ' A' ' 48' ' ' ASP . . . 34.73 42.26 0.31 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.487 1.117 . . . . 0.0 111.008 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 50' ' ' ASN . . . . . 0.525 ' ND2' ' O ' ' A' ' 52' ' ' GLU . 47.9 t30 -97.19 -33.33 11.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 0.77 . . . . 0.0 109.288 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 47.76 22.24 1.83 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.464 1.103 . . . . 0.0 111.004 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 52' ' ' GLU . . . . . 0.525 ' O ' ' ND2' ' A' ' 50' ' ' ASN . 4.6 mt-10 -144.63 120.93 10.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 0.766 . . . . 0.0 110.263 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.887 HG22 ' CD ' ' A' ' 57' ' ' GLU . 1.0 OUTLIER -119.95 179.63 2.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 54' ' ' ASP . . . . . 0.408 ' O ' ' N ' ' A' ' 58' ' ' PHE . 2.2 p30 -130.33 -177.09 4.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 1.4 pp0? -52.37 -49.25 64.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 21.2 t30 -66.55 -59.42 3.64 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.478 1.111 . . . . 0.0 109.238 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.887 ' CD ' HG22 ' A' ' 53' ' ' ILE . 2.1 tt0 -50.5 -33.86 22.96 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.616 1.197 . . . . 0.0 110.31 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.408 ' N ' ' O ' ' A' ' 54' ' ' ASP . 38.9 t80 -74.82 -44.94 46.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.971 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.36 -42.45 63.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 -179.929 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.15 -47.97 54.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.254 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 61' ' ' PHE . . . . . 0.715 ' HA ' HG21 ' A' ' 45' ' ' ILE . 0.0 OUTLIER -52.9 -33.82 52.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 110.975 -179.955 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 33.7 t80 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 110.992 -179.97 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 27.8 mttp . . . . . 0 N--CA 1.451 -0.384 0 N-CA-C 109.371 -0.603 . . . . 0.0 109.371 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.733 ' O ' HG23 ' A' ' 79' ' ' VAL . 45.2 mt -60.36 -32.14 50.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.419 1.074 . . . . 0.0 109.325 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -65.26 -57.0 12.56 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.515 1.135 . . . . 0.0 111.013 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 5.8 tt -56.41 -34.9 67.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 0.798 . . . . 0.0 109.332 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.62 -50.6 66.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.583 1.177 . . . . 0.0 109.3 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 79' ' ' VAL . . . . . 0.733 HG23 ' O ' ' A' ' 75' ' ' ILE . 63.5 t -51.5 -56.7 4.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.36 -60.13 3.47 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.076 . . . . 0.0 109.397 179.92 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -44.61 -34.46 2.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.092 . . . . 0.0 110.952 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -73.62 -49.73 24.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -52.98 -55.46 23.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 0.0 109.245 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 84' ' ' MET . . . . . 0.722 ' O ' HG23 ' A' ' 86' ' ' VAL . 17.9 mmt -43.13 -54.74 4.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -58.39 94.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 109.322 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 86' ' ' VAL . . . . . 0.722 HG23 ' O ' ' A' ' 84' ' ' MET . 62.4 t -89.69 -25.28 5.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -54.2 -40.72 67.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.304 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 87.04 90.64 1.0 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.527 1.142 . . . . 0.0 110.952 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -159.72 -48.18 0.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 0.785 . . . . 0.0 109.331 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 101.8 31.87 5.27 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.448 1.093 . . . . 0.0 111.018 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 91' ' ' LYS . . . . . 0.532 ' C ' HD12 ' A' ' 92' ' ' LEU . 0.1 OUTLIER -148.95 161.23 42.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 0.778 . . . . 0.0 109.324 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 92' ' ' LEU . . . . . 0.532 HD12 ' C ' ' A' ' 91' ' ' LYS . 5.5 mp -139.5 166.24 25.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.275 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 18.7 p -123.28 178.27 5.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 110.43 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.02 -33.45 70.37 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.573 1.171 . . . . 0.0 109.299 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 -75.29 -30.7 60.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.291 -179.938 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 17.5 tt0 -69.24 -46.2 67.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 110.324 179.922 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 97' ' ' VAL . . . . . 0.511 HG11 HG11 ' A' ' 113' ' ' VAL . 1.1 t -72.27 -37.66 59.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.431 1.082 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 98' ' ' THR . . . . . 0.541 ' HA ' ' HB1' ' A' ' 110' ' ' ALA . 1.3 m -63.65 -50.08 70.69 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.427 1.079 . . . . 0.0 110.368 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 8.3 t -68.21 -52.73 30.98 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.532 1.145 . . . . 0.0 109.984 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -44.74 -49.21 10.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.572 1.17 . . . . 0.0 111.028 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.667 ' CE2' ' CG1' ' A' ' 109' ' ' VAL . 11.6 m-85 -75.18 -29.7 60.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.113 . . . . 0.0 111.044 179.931 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 3.9 tptt -49.95 -32.26 14.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -65.29 -32.43 74.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.445 1.09 . . . . 0.0 109.3 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 104' ' ' HIS . . . . . 0.443 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.1 OUTLIER -88.18 -50.67 6.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.434 1.083 . . . . 0.0 109.587 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 123.37 -12.92 8.38 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.562 1.164 . . . . 0.0 110.995 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.706 HG23 ' O ' ' A' ' 106' ' ' ILE . 2.3 tt -72.56 74.93 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.552 0.795 . . . . 0.0 109.325 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.43 ' O ' ' N ' ' A' ' 111' ' ' GLU . 1.4 tt0 -75.09 -30.07 60.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.524 1.14 . . . . 0.0 110.278 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 7.4 mtmt -42.09 -59.64 1.69 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 109.33 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 109' ' ' VAL . . . . . 0.667 ' CG1' ' CE2' ' A' ' 101' ' ' PHE . 1.0 OUTLIER -54.78 -43.47 67.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.391 179.93 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.541 ' HB1' ' HA ' ' A' ' 98' ' ' THR . . . -61.02 -32.58 72.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.43 ' N ' ' O ' ' A' ' 107' ' ' GLU . 3.7 tt0 -71.87 -39.93 69.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 1.136 . . . . 0.0 110.304 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -72.33 -30.99 65.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.469 1.105 . . . . 0.0 110.346 179.937 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 113' ' ' VAL . . . . . 0.511 HG11 HG11 ' A' ' 97' ' ' VAL . 40.8 t -73.53 -39.06 53.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.379 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.8 ttp -69.89 -38.79 76.46 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.49 1.118 . . . . 0.0 111.043 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 21.4 mttt -75.21 -30.02 60.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.273 -179.937 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.28 -52.54 58.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.326 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 46.3 t0 -70.69 79.97 0.6 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -126.87 24.65 6.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 7.4 p-10 -94.36 33.2 1.43 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.538 1.149 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 50.48 51.57 31.78 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.474 1.109 . . . . 0.0 110.999 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -124.73 -63.99 1.14 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.545 0.791 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 111.21 -30.18 8.17 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.485 1.116 . . . . 0.0 111.024 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 24.3 p90 -133.61 154.78 50.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 0.788 . . . . 0.0 110.976 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 1.4 pp -122.99 170.16 13.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.283 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 62.1 p -122.19 160.99 24.02 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.572 1.17 . . . . 0.0 110.366 -179.925 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 3.5 pp -59.28 -39.04 81.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.155 . . . . 0.0 109.215 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -66.84 -46.51 74.86 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 110.35 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 42.5 tt0 -65.57 -38.72 90.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 110.251 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 62.2 t80 -64.99 -43.33 92.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 111.05 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -61.32 -51.56 68.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.242 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 23.5 mt-10 -60.39 -31.69 70.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 110.28 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 3.7 t80 -57.79 -46.02 85.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 0.0 110.989 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.07 -29.91 60.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.953 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 2.1 tp . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.959 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.302 -0.258 . . . . 0.0 110.302 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 4' ' ' ALA . . . . . 0.439 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -74.96 -51.29 14.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.406 ' C ' ' O ' ' A' ' 4' ' ' ALA . 1.6 mm? -40.05 -58.76 1.37 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.857 ' CE2' HG23 ' A' ' 17' ' ' VAL . 0.9 OUTLIER -44.21 -38.73 3.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 0.0 111.03 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 7' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.3 OUTLIER -73.52 -43.81 59.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.358 179.932 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 12.3 tt0 -50.94 -54.67 22.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.31 179.934 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -57.35 -29.25 32.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 0.0 109.315 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 22.9 t70 -83.46 49.63 1.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 109.256 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.616 HG23 ' H ' ' A' ' 12' ' ' ASN . 2.2 m -41.13 -61.69 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.363 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 12' ' ' ASN . . . . . 0.616 ' H ' HG23 ' A' ' 11' ' ' VAL . 0.1 OUTLIER -35.39 -47.42 0.43 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.29 179.956 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 91.27 104.32 1.35 Allowed Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.492 1.12 . . . . 0.0 111.009 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -154.02 -45.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 0.749 . . . . 0.0 109.31 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 107.26 27.76 5.18 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.46 1.1 . . . . 0.0 111.001 -179.939 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.616 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -149.38 161.83 41.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.446 0.733 . . . . 0.0 109.275 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.857 HG23 ' CE2' ' A' ' 6' ' ' PHE . 21.3 t -119.52 157.24 21.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 25.0 p -125.25 162.49 24.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.417 1.073 . . . . 0.0 110.035 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.434 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 21.2 p90 -50.9 -33.62 24.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.538 1.149 . . . . 0.0 111.021 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.434 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 10.9 tt0 -75.35 -46.88 30.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 110.325 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -68.61 -33.05 73.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 110.266 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 1.07 ' CG1' HD11 ' A' ' 38' ' ' LEU . 0.3 OUTLIER -70.5 -41.56 78.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.237 -179.956 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.455 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.1 OUTLIER -69.92 -29.97 67.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.087 . . . . 0.0 109.301 -179.938 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.455 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -75.59 -40.42 56.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 8.7 t80 -61.84 -52.32 64.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 110.958 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 7.8 p -63.48 -45.33 98.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.33 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.412 ' C ' ' N ' ' A' ' 29' ' ' LYS . 43.9 t -51.91 -47.63 64.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.098 . . . . 0.0 109.981 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 7.0 mttt -40.49 -31.74 0.16 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 109.332 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.412 ' N ' ' C ' ' A' ' 27' ' ' SER . 0.0 OUTLIER -75.13 -73.66 0.24 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.145 . . . . 0.0 109.267 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 1.3 mmt-85 -130.33 -168.32 1.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.258 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.08 51.35 1.22 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 1.014 HD11 HD11 ' A' ' 75' ' ' ILE . 0.6 OUTLIER -94.93 56.83 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.213 -179.924 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 51.0 mmtt 66.26 36.01 5.65 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.478 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 7.3 p30 -61.92 -29.36 70.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 109.311 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -52.27 -59.98 3.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.413 1.07 . . . . 0.0 110.308 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.407 ' O ' ' C ' ' A' ' 37' ' ' LEU . 29.7 tp60 -73.47 -58.83 3.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 110.344 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 36' ' ' GLN . 3.1 tt -39.25 -46.06 1.47 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 1.07 HD11 ' CG1' ' A' ' 22' ' ' VAL . 3.3 tm? -67.65 -57.46 6.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.446 1.091 . . . . 0.0 109.278 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 23.1 tm0? -39.77 -54.97 2.03 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.113 . . . . 0.0 110.295 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 tt -59.64 -59.41 5.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.606 HG22 ' N ' ' A' ' 42' ' ' PHE . 0.2 OUTLIER -39.78 -60.63 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.346 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 42' ' ' PHE . . . . . 0.606 ' N ' HG22 ' A' ' 41' ' ' ILE . 8.6 t80 -48.53 -60.64 2.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 110.982 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.36 -30.24 2.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.081 . . . . 0.0 109.292 -179.908 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.62 -50.15 16.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.485 1.115 . . . . 0.0 109.979 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 5.5 mm -69.34 -60.65 2.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.074 . . . . 0.0 109.306 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 46' ' ' ASP . . . . . 0.442 ' N ' ' O ' ' A' ' 42' ' ' PHE . 0.4 OUTLIER -73.4 92.88 1.88 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 0.0 109.251 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -109.06 -2.69 17.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -86.45 -10.54 53.99 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.441 1.088 . . . . 0.0 109.247 -179.912 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 69.96 52.16 20.41 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.563 1.164 . . . . 0.0 111.017 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 50' ' ' ASN . . . . . 0.498 ' ND2' ' O ' ' A' ' 52' ' ' GLU . 9.9 t30 -97.54 -37.63 9.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.405 0.709 . . . . 0.0 109.31 -179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 87.68 -22.07 19.18 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.423 1.077 . . . . 0.0 111.036 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 52' ' ' GLU . . . . . 0.498 ' O ' ' ND2' ' A' ' 50' ' ' ASN . 1.5 mt-10 -128.73 -174.23 3.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.477 0.751 . . . . 0.0 110.31 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.665 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.6 OUTLIER -153.34 179.57 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 109.299 179.979 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 33.0 p30 -123.25 -173.94 2.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 20.1 pt20 -61.9 -33.58 74.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.565 1.166 . . . . 0.0 110.303 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -65.73 -61.41 2.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.665 ' CD ' HG22 ' A' ' 53' ' ' ILE . 40.7 mt-10 -52.2 -38.4 57.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.125 . . . . 0.0 110.252 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 49.3 t80 -68.07 -44.93 75.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 111.032 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.94 -43.53 66.37 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.929 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.52 -31.57 62.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.594 1.184 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 23.6 t80 -58.58 -42.66 88.54 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.534 1.146 . . . . 0.0 110.978 -179.944 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 3.7 t80 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 110.98 179.994 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 13.5 mmtt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 1.014 HD11 HD11 ' A' ' 32' ' ' ILE . 80.9 mt -60.55 -29.66 45.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.456 1.097 . . . . 0.0 109.324 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -66.2 -57.35 10.68 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.483 1.115 . . . . 0.0 110.979 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.604 HD21 ' HE2' ' A' ' 129' ' ' PHE . 6.7 tt -60.72 -29.77 69.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 0.757 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.76 -42.07 70.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.383 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 2.2 t -63.73 -39.09 84.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 0.0 109.268 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.27 -56.5 10.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.749 ' CZ ' ' CE2' ' A' ' 129' ' ' PHE . 0.2 OUTLIER -50.4 -48.47 56.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 110.978 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.472 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -65.78 -36.18 82.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.554 1.159 . . . . 0.0 109.316 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.9 tt -60.77 -35.23 75.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.942 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 84' ' ' MET . . . . . 0.536 ' HG2' ' CD2' ' A' ' 100' ' ' PHE . 0.0 OUTLIER -64.65 -54.18 35.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.992 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.9 t0 -57.83 93.05 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 8.5 p -84.44 -8.81 11.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -70.83 -30.58 67.05 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 0.0 109.388 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 77.63 87.73 0.39 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.484 1.115 . . . . 0.0 110.963 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -158.36 -48.99 0.06 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.533 0.784 . . . . 0.0 109.34 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 108.15 38.42 1.98 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.543 1.152 . . . . 0.0 111.002 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -149.48 170.35 18.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 0.771 . . . . 0.0 109.246 -179.921 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 92' ' ' LEU . . . . . 0.497 HD13 ' CD2' ' A' ' 81' ' ' TYR . 0.2 OUTLIER -151.96 158.06 42.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 109.326 -179.952 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 93' ' ' THR . . . . . 0.43 HG22 ' CD2' ' A' ' 123' ' ' TYR . 6.5 p -120.47 172.33 7.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.45 1.094 . . . . 0.0 110.395 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 94' ' ' LYS . . . . . 0.416 ' O ' ' HB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -64.24 -37.31 87.02 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.74 -34.25 69.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.153 . . . . 0.0 110.249 -179.933 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -72.53 -56.23 5.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 110.225 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 97' ' ' VAL . . . . . 0.5 HG11 HG21 ' A' ' 113' ' ' VAL . 0.5 OUTLIER -53.7 -46.99 62.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 98' ' ' THR . . . . . 0.919 ' OG1' ' HB2' ' A' ' 110' ' ' ALA . 2.6 t -69.63 -29.76 67.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.423 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.64 -48.99 75.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.157 . . . . 0.0 110.003 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 100' ' ' PHE . . . . . 0.536 ' CD2' ' HG2' ' A' ' 84' ' ' MET . 6.8 m-85 -75.4 -38.21 60.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.627 ' HD2' HG11 ' A' ' 109' ' ' VAL . 3.5 m-30 -66.29 -29.71 69.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 110.942 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 5.7 tttt -45.19 -39.7 6.5 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 4.2 mttm -49.34 -39.15 30.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.56 1.163 . . . . 0.0 109.345 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 104' ' ' HIS . . . . . 0.433 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.2 OUTLIER -65.82 -60.29 3.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.589 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 105' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 107' ' ' GLU . . . 133.47 -35.96 2.2 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.537 1.148 . . . . 0.0 110.943 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.823 ' O ' HG12 ' A' ' 109' ' ' VAL . 3.2 tp -64.56 77.97 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.469 0.747 . . . . 0.0 109.28 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.451 ' N ' ' O ' ' A' ' 105' ' ' GLY . 0.3 OUTLIER -67.01 -30.3 70.37 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 110.28 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 108' ' ' LYS . . . . . 0.438 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.4 OUTLIER -43.61 -38.37 2.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.314 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 109' ' ' VAL . . . . . 0.823 HG12 ' O ' ' A' ' 106' ' ' ILE . 14.9 p -46.17 -39.25 3.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.409 1.068 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.919 ' HB2' ' OG1' ' A' ' 98' ' ' THR . . . -59.05 -41.08 87.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.442 1.089 . . . . 0.0 109.242 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.438 ' N ' ' O ' ' A' ' 108' ' ' LYS . 2.7 tt0 -69.51 -31.88 70.4 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.522 1.139 . . . . 0.0 110.328 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.09 -36.14 66.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.298 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 113' ' ' VAL . . . . . 0.5 HG21 HG11 ' A' ' 97' ' ' VAL . 3.0 t -75.07 -31.92 25.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.557 1.16 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.2 -39.11 65.82 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.431 1.082 . . . . 0.0 111.037 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -75.31 -33.8 61.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 116' ' ' ALA . . . . . 0.426 ' HB1' ' CE2' ' A' ' 132' ' ' PHE . . . -61.44 -53.37 57.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 117' ' ' ASP . . . . . 0.532 ' OD1' ' ND2' ' A' ' 119' ' ' ASN . 5.4 t70 -69.05 76.85 0.33 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -93.6 46.97 1.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.573 1.171 . . . . 0.0 109.282 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 119' ' ' ASN . . . . . 0.532 ' ND2' ' OD1' ' A' ' 117' ' ' ASP . 16.8 m-20 -106.9 -57.94 2.0 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.272 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 125.89 54.54 0.16 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.461 1.101 . . . . 0.0 111.037 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 8.8 p-10 -143.87 -49.11 0.29 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.56 0.8 . . . . 0.0 109.233 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 93.84 15.84 47.53 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.567 1.167 . . . . 0.0 110.983 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.436 ' C ' HG23 ' A' ' 124' ' ' ILE . 10.4 m-85 -128.72 168.48 15.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 0.784 . . . . 0.0 111.017 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 124' ' ' ILE . . . . . 0.436 HG23 ' C ' ' A' ' 123' ' ' TYR . 37.5 pt -152.95 176.86 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 3.1 p -132.44 -174.07 3.35 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 0.0 110.377 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 4.0 mp -74.92 -57.03 4.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 109.339 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 2.9 tm-20 -59.44 -47.32 85.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.394 179.918 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 128' ' ' GLU . . . . . 0.404 ' O ' ' HG3' ' A' ' 131' ' ' GLU . 30.2 tt0 -56.56 -39.85 74.15 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 110.289 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 129' ' ' PHE . . . . . 0.749 ' CE2' ' CZ ' ' A' ' 81' ' ' TYR . 38.8 t80 -71.15 -31.07 67.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.499 1.124 . . . . 0.0 111.003 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 10.0 tt -68.96 -60.2 2.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 131' ' ' GLU . . . . . 0.464 ' O ' ' N ' ' A' ' 134' ' ' LEU . 1.1 pp20? -51.79 -51.5 55.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.113 . . . . 0.0 110.245 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 132' ' ' PHE . . . . . 0.441 ' N ' ' OE1' ' A' ' 131' ' ' GLU . 0.2 OUTLIER -40.77 -36.75 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.996 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 16.2 t -53.45 -41.95 66.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.562 1.164 . . . . 0.0 110.059 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 134' ' ' LEU . . . . . 0.464 ' N ' ' O ' ' A' ' 131' ' ' GLU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.346 -0.242 . . . . 0.0 110.346 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 4' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -53.08 -54.05 41.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.38 179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.4 mp -42.24 -60.0 1.61 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.097 . . . . 0.0 109.303 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.926 ' CZ ' HG21 ' A' ' 17' ' ' VAL . 2.7 t80 -47.01 -32.42 3.92 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.512 1.133 . . . . 0.0 110.941 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 7' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -75.05 -52.29 11.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -46.19 -54.22 9.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.445 1.091 . . . . 0.0 110.237 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.486 HG12 ' CD2' ' A' ' 25' ' ' PHE . 1.7 mp -53.11 -35.13 22.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.436 1.085 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.9 t0 -72.31 60.33 0.44 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.274 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 79.1 t -45.49 -32.93 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.566 1.166 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.7 m120 -53.26 -58.15 8.08 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.12 46.05 2.29 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.545 1.153 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -109.74 -32.5 7.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 0.726 . . . . 0.0 109.349 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 92.05 35.96 6.52 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.545 1.153 . . . . 0.0 110.938 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -145.42 162.78 36.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 0.759 . . . . 0.0 109.32 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.926 HG21 ' CZ ' ' A' ' 6' ' ' PHE . 2.1 t -128.27 163.63 32.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' SER . . . . . 0.492 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 9.2 p -132.83 162.98 30.11 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.465 1.103 . . . . 0.0 109.993 179.903 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.545 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 44.3 p90 -49.64 -41.71 43.19 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.598 1.186 . . . . 0.0 111.004 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.545 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 0.6 OUTLIER -73.36 -33.36 65.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 110.319 179.957 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -73.93 -48.42 30.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.26 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.931 HG22 HD11 ' A' ' 38' ' ' LEU . 14.9 p -58.01 -50.8 76.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.481 ' N ' HG13 ' A' ' 22' ' ' VAL . 16.3 ptpt -59.32 -44.72 92.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.143 . . . . 0.0 109.296 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.417 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -59.73 -38.01 80.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' PHE . . . . . 0.486 ' CD2' HG12 ' A' ' 9' ' ' ILE . 26.5 t80 -64.58 -59.32 4.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 111.009 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' VAL . . . . . 0.524 HG22 ' HG3' ' A' ' 30' ' ' ARG . 0.3 OUTLIER -56.11 -37.93 51.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.457 ' HB3' HG22 ' A' ' 32' ' ' ILE . 42.3 m -59.47 -31.32 69.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.522 1.139 . . . . 0.0 110.01 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -62.08 -30.01 70.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.157 . . . . 0.0 109.289 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.0 mttt -118.36 20.16 13.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 0.0 109.358 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.524 ' HG3' HG22 ' A' ' 26' ' ' VAL . 0.4 OUTLIER -147.97 -171.89 3.93 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.527 1.142 . . . . 0.0 110.302 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.574 ' O ' ' N ' ' A' ' 33' ' ' LYS . . . -97.27 107.03 19.46 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.503 ' O ' ' HB3' ' A' ' 33' ' ' LYS . 1.0 OUTLIER -33.61 92.85 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.329 179.958 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.574 ' N ' ' O ' ' A' ' 31' ' ' ALA . 0.0 OUTLIER 178.91 -33.55 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.335 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.455 ' N ' ' HG3' ' A' ' 33' ' ' LYS . 36.3 t30 -48.16 -28.34 2.9 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.558 1.161 . . . . 0.0 109.307 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.506 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 6.4 pt-20 -37.98 -32.7 0.07 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.548 1.155 . . . . 0.0 110.258 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 36' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 34' ' ' ASN . 2.3 tt0 -67.83 -61.25 1.96 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 110.294 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 5.1 mp -63.39 -59.04 5.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.545 1.153 . . . . 0.0 109.298 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.931 HD11 HG22 ' A' ' 22' ' ' VAL . 1.7 tt -43.04 -59.3 2.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.435 1.085 . . . . 0.0 109.326 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.515 ' N ' HD23 ' A' ' 38' ' ' LEU . 2.7 tt0 -45.67 -56.94 4.64 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.474 1.109 . . . . 0.0 110.261 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.15 -48.88 4.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.081 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 5.6 mt -65.19 -57.0 12.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.488 1.118 . . . . 0.0 109.26 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' PHE . . . . . . . . . . . . . 52.4 t80 -39.56 -59.02 1.18 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 111.018 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 43.1 mtpt -55.97 -50.76 69.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.564 1.165 . . . . 0.0 109.286 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 19.7 m -46.18 -47.66 17.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 109.991 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.453 ' O ' ' N ' ' A' ' 47' ' ' ALA . 18.2 mm -75.31 -59.04 3.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 46' ' ' ASP . . . . . 0.407 ' C ' ' O ' ' A' ' 45' ' ' ILE . 20.5 t0 -40.03 97.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.35 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -89.83 -18.37 26.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.5 t0 -74.68 -40.8 61.17 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.433 1.083 . . . . 0.0 109.285 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 82.45 15.89 72.65 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.502 1.126 . . . . 0.0 110.983 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 50' ' ' ASN . . . . . 0.436 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 8.1 p-10 -80.72 -12.13 59.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.55 0.794 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 78.51 -3.08 64.51 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.522 1.139 . . . . 0.0 110.999 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -124.9 170.28 11.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 0.773 . . . . 0.0 110.234 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.934 HG22 ' CD ' ' A' ' 57' ' ' GLU . 1.3 pp -152.31 -178.77 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 0.0 109.284 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -119.92 -175.26 2.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 31.6 mt-30 -56.66 -55.67 31.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -59.47 -59.63 5.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 109.33 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.934 ' CD ' HG22 ' A' ' 53' ' ' ILE . 1.7 tt0 -48.24 -35.81 12.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.135 . . . . 0.0 110.24 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.737 ' CG ' ' CZ ' ' A' ' 6' ' ' PHE . 28.1 t80 -73.14 -43.32 61.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 110.966 -179.945 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.74 -43.29 68.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.73 -50.04 47.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -53.48 -31.38 45.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.581 1.176 . . . . 0.0 111.053 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 27.8 t80 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.443 1.089 . . . . 0.0 110.98 179.986 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 74' ' ' LYS . . . . . 0.485 ' HE2' HD11 ' A' ' 130' ' ' LEU . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 21.8 mt -67.65 -48.09 77.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.555 1.16 . . . . 0.0 109.272 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -57.57 -55.51 30.08 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.539 1.149 . . . . 0.0 111.012 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.1 tp -51.75 -52.21 50.4 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.504 0.767 . . . . 0.0 109.353 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -51.97 -53.49 40.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.113 . . . . 0.0 109.355 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 9.5 t -48.34 -47.46 14.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.337 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 80' ' ' LEU . . . . . 0.413 ' O ' ' N ' ' A' ' 83' ' ' LEU . 1.0 OUTLIER -58.66 -54.61 45.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.349 179.96 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.774 ' CE2' ' CD2' ' A' ' 129' ' ' PHE . 0.3 OUTLIER -45.61 -45.84 14.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 111.022 179.904 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.501 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -71.2 -29.74 65.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 -179.981 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.413 ' N ' ' O ' ' A' ' 80' ' ' LEU . 2.7 tt -64.19 -35.91 82.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 109.301 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 84' ' ' MET . . . . . 0.485 ' O ' HG23 ' A' ' 86' ' ' VAL . 0.0 OUTLIER -74.97 -39.37 61.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 111.052 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -69.18 93.16 0.59 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 86' ' ' VAL . . . . . 0.485 HG23 ' O ' ' A' ' 84' ' ' MET . 39.7 t -105.13 49.14 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 109.32 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -135.43 -46.85 0.69 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.22 -179.924 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 105.5 78.26 1.18 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.487 1.117 . . . . 0.0 110.992 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -147.21 -47.06 0.17 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 0.751 . . . . 0.0 109.265 -179.933 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 92.22 34.66 7.01 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.506 1.129 . . . . 0.0 111.007 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -152.11 179.25 8.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 0.748 . . . . 0.0 109.332 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 92' ' ' LEU . . . . . 0.52 ' N ' ' CD1' ' A' ' 92' ' ' LEU . 0.0 OUTLIER -159.98 165.6 31.68 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.483 1.115 . . . . 0.0 109.339 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 11.2 p -119.91 160.43 22.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.094 . . . . 0.0 110.391 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 94' ' ' LYS . . . . . 0.467 ' HG3' HG13 ' A' ' 113' ' ' VAL . 2.2 ttpp -54.33 -32.5 56.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -75.36 -33.24 61.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.112 . . . . 0.0 110.292 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 25.1 tt0 -68.77 -49.11 61.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 110.275 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 97' ' ' VAL . . . . . 0.483 ' HB ' HD23 ' A' ' 92' ' ' LEU . 0.5 OUTLIER -66.49 -44.24 90.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.577 1.173 . . . . 0.0 109.33 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 98' ' ' THR . . . . . 0.423 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 1.8 m -58.49 -39.22 79.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.386 1.054 . . . . 0.0 110.419 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 62.9 p -69.06 -40.3 78.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.018 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 21.7 t80 -62.46 -46.27 89.27 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 1.125 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.575 ' CG ' HG11 ' A' ' 109' ' ' VAL . 18.0 m-85 -75.05 -29.56 60.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.085 . . . . 0.0 110.997 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 102' ' ' LYS . . . . . 0.4 ' O ' ' C ' ' A' ' 103' ' ' LYS . 1.1 ttpt -39.98 -31.91 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.248 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 103' ' ' LYS . . . . . 0.424 ' N ' ' C ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -40.02 -43.32 1.54 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 109.333 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 104' ' ' HIS . . . . . 0.496 ' HB3' HG23 ' A' ' 106' ' ' ILE . 0.0 OUTLIER -93.66 -30.62 14.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 109.625 179.942 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 84.96 25.01 42.53 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.463 1.102 . . . . 0.0 111.028 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.496 HG23 ' HB3' ' A' ' 104' ' ' HIS . 0.1 OUTLIER -77.03 67.42 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.504 0.767 . . . . 0.0 109.257 -179.934 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.627 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.1 OUTLIER -40.69 -29.67 0.1 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.146 . . . . 0.0 110.304 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 108' ' ' LYS . . . . . 0.409 ' N ' ' C ' ' A' ' 106' ' ' ILE . 4.0 tppt? -47.32 -55.94 7.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.284 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 109' ' ' VAL . . . . . 0.575 HG11 ' CG ' ' A' ' 101' ' ' PHE . 0.8 OUTLIER -51.69 -38.87 22.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.627 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -58.03 -41.22 82.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -69.39 -34.82 75.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.477 1.111 . . . . 0.0 110.254 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 14.3 mm100 -63.66 -50.02 70.94 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.504 1.127 . . . . 0.0 110.286 -179.91 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 113' ' ' VAL . . . . . 0.467 HG13 ' HG3' ' A' ' 94' ' ' LYS . 7.1 p -66.01 -35.37 74.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.477 1.111 . . . . 0.0 109.233 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 7.1 ttp -62.68 -40.73 98.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.569 1.168 . . . . 0.0 111.039 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 6.2 mmtt -75.34 -30.51 60.3 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 0.0 109.294 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -63.05 -43.55 98.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.297 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 9.0 t0 -93.93 81.84 4.2 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.446 1.091 . . . . 0.0 109.317 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -99.72 26.79 5.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -91.34 -53.82 4.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.342 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 131.25 -29.31 3.5 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.526 1.141 . . . . 0.0 110.959 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -46.95 -65.49 0.56 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 0.775 . . . . 0.0 109.326 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 106.82 26.42 5.82 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.499 1.124 . . . . 0.0 111.004 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.423 ' O ' ' CD1' ' A' ' 123' ' ' TYR . 0.2 OUTLIER -148.76 159.89 43.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 0.743 . . . . 0.0 110.974 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 124' ' ' ILE . . . . . 0.441 ' O ' HD13 ' A' ' 92' ' ' LEU . 91.1 mt -146.41 162.3 9.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 109.332 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 125' ' ' THR . . . . . 0.439 ' N ' ' CG2' ' A' ' 124' ' ' ILE . 30.7 p -122.17 175.19 6.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 110.413 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 7.1 mp -67.15 -36.57 82.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 9.2 mm-40 -68.34 -47.19 68.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 64.9 tt0 -68.6 -34.71 76.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.165 . . . . 0.0 110.257 -179.902 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 129' ' ' PHE . . . . . 0.774 ' CD2' ' CE2' ' A' ' 81' ' ' TYR . 39.5 t80 -70.41 -33.77 71.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 111.041 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 130' ' ' LEU . . . . . 0.485 HD11 ' HE2' ' A' ' 74' ' ' LYS . 8.5 tt -74.55 -53.7 8.92 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.543 1.152 . . . . 0.0 109.275 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -61.56 -29.65 70.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 110.351 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 26.8 t80 -65.71 -29.69 70.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.147 . . . . 0.0 110.93 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -73.52 -29.78 62.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.967 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 1.4 mp . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.968 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 11.0 pt-20 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -68.59 -50.37 52.12 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.552 1.157 . . . . 0.0 109.26 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 8' ' ' GLU . 4.5 mm? -44.12 -57.87 3.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.85 ' CZ ' HG11 ' A' ' 17' ' ' VAL . 0.1 OUTLIER -39.74 -36.31 0.41 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 111.009 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.8 tmtt? -76.35 -46.23 28.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 109.26 -179.945 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' GLU . . . . . 0.438 ' N ' ' O ' ' A' ' 5' ' ' LEU . 11.9 tt0 -58.24 -60.81 3.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.304 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -45.22 -30.87 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.249 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.456 ' OD2' ' N ' ' A' ' 16' ' ' ALA . 1.0 OUTLIER -76.26 75.81 3.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.372 179.973 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 68.2 t -63.93 -35.24 72.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 13.5 m120 -46.63 -43.92 17.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 90.84 43.34 4.81 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.464 1.102 . . . . 0.0 110.957 179.956 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -115.04 -41.82 3.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 0.75 . . . . 0.0 109.332 179.95 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 91.96 36.31 6.42 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.507 1.129 . . . . 0.0 111.012 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.456 ' N ' ' OD2' ' A' ' 10' ' ' ASP . . . -136.82 157.15 47.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 0.765 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' VAL . . . . . 0.85 HG11 ' CZ ' ' A' ' 6' ' ' PHE . 29.7 m -127.59 -170.61 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' SER . . . . . 0.748 ' O ' HG23 ' A' ' 22' ' ' VAL . 18.7 p -157.29 168.3 27.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 109.991 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' TYR . . . . . 0.59 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 51.3 p90 -47.64 -45.93 28.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.951 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' GLU . . . . . 0.59 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 1.6 tt0 -72.28 -43.27 64.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.492 1.12 . . . . 0.0 110.305 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -63.43 -30.05 71.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 110.324 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.777 HG12 HD11 ' A' ' 38' ' ' LEU . 73.1 t -72.98 -60.47 2.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 109.269 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.629 ' HB3' HD22 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -56.85 -29.69 63.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.287 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.411 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -70.41 -45.16 66.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.341 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 24.1 t80 -57.7 -55.73 31.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.953 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 9.7 p -64.5 -31.49 53.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.347 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' SER . . . . . 0.44 ' C ' ' N ' ' A' ' 29' ' ' LYS . 0.2 OUTLIER -45.45 -42.08 10.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.954 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 27' ' ' SER . 5.4 tmtt? -40.33 -29.9 0.09 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.558 1.161 . . . . 0.0 109.294 -179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 27' ' ' SER . 5.5 tttp -81.08 -80.34 0.15 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.403 ' HG2' ' C ' ' A' ' 29' ' ' LYS . 9.8 mmt180 -141.96 -171.55 3.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.36 53.15 1.19 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' ILE . . . . . 0.787 HG23 ' O ' ' A' ' 32' ' ' ILE . 0.1 OUTLIER -87.84 61.39 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.441 1.088 . . . . 0.0 109.329 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.6 mmtt 60.11 35.65 21.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.303 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' ASN . . . . . 0.451 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 2.2 t-20 -75.13 -28.59 60.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 109.325 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.4 ' O ' ' HB2' ' A' ' 39' ' ' GLN . 5.0 tt0 -61.66 -56.1 23.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 110.272 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 28.4 tt0 -51.91 -61.9 1.97 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.18 -60.6 3.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.253 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.777 HD11 HG12 ' A' ' 22' ' ' VAL . 1.1 tt -46.65 -30.13 2.19 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.392 1.058 . . . . 0.0 109.306 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 39' ' ' GLN . . . . . 0.4 ' HB2' ' O ' ' A' ' 35' ' ' GLU . 0.5 OUTLIER -67.27 -52.07 45.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 110.218 -179.952 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.68 -54.97 30.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.584 1.177 . . . . 0.0 109.301 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.529 HG23 ' N ' ' A' ' 42' ' ' PHE . 8.3 tp -58.61 -58.5 6.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 42' ' ' PHE . . . . . 0.584 ' CE2' ' N ' ' A' ' 19' ' ' TYR . 31.3 t80 -41.39 -61.04 1.12 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.503 1.127 . . . . 0.0 111.02 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 4.1 tttt -47.43 -57.32 5.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.416 1.073 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -44.12 -39.04 4.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 110.004 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.678 HG21 ' HB2' ' A' ' 61' ' ' PHE . 36.5 mm -75.21 -56.04 9.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 0.0 109.352 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -104.73 98.47 8.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.588 1.18 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -127.6 10.51 6.65 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.446 1.091 . . . . 0.0 109.35 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -89.49 35.65 0.82 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.514 1.134 . . . . 0.0 109.274 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 48.44 35.51 15.57 Favored Glycine 0 CA--C 1.528 0.895 0 O-C-N 124.547 1.155 . . . . 0.0 111.063 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 4.3 t-20 -86.77 -47.93 8.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.398 0.705 . . . . 0.0 109.297 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 86.71 -24.21 9.1 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.428 1.08 . . . . 0.0 110.991 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -126.82 178.0 6.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.573 0.808 . . . . 0.0 110.294 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 53' ' ' ILE . . . . . 0.531 ' CD1' HG23 ' A' ' 17' ' ' VAL . 0.3 OUTLIER -146.79 174.83 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 179.953 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.6 p30 -119.65 -174.75 2.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 11.2 mt-30 -58.26 -58.32 9.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 110.308 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -53.58 -59.75 4.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.289 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -49.23 -38.84 27.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 1.157 . . . . 0.0 110.309 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.798 ' CD2' ' CE2' ' A' ' 6' ' ' PHE . 4.6 t80 -70.34 -44.64 67.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 110.999 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.35 -45.37 65.68 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.447 1.092 . . . . 0.0 109.254 -179.9 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.3 mmtt -69.35 -52.08 30.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.302 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 61' ' ' PHE . . . . . 0.678 ' HB2' HG21 ' A' ' 45' ' ' ILE . 0.1 OUTLIER -46.74 -41.28 14.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.115 . . . . 0.0 111.028 179.923 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 62' ' ' TYR . . . . . 0.412 ' N ' ' CD1' ' A' ' 61' ' ' PHE . 2.5 t80 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.527 1.142 . . . . 0.0 111.002 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 20.8 pttt . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 75' ' ' ILE . . . . . 0.884 ' O ' HG23 ' A' ' 79' ' ' VAL . 0.0 OUTLIER -57.0 -29.82 32.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.362 179.913 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -62.28 -58.57 11.99 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.3 tp -60.21 -52.64 64.45 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.535 0.785 . . . . 0.0 109.267 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -44.3 -57.0 3.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.357 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 79' ' ' VAL . . . . . 0.884 HG23 ' O ' ' A' ' 75' ' ' ILE . 79.0 t -50.5 -59.94 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.345 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -41.89 -60.07 1.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.272 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 81' ' ' TYR . . . . . 0.692 ' CE2' ' CD2' ' A' ' 129' ' ' PHE . 0.5 OUTLIER -46.88 -41.56 15.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 110.998 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.444 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.4 OUTLIER -64.92 -46.18 82.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 0.0 109.294 -179.981 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 30.9 mt -53.78 -55.91 22.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 109.296 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 14.1 mtm -44.74 -55.73 5.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.418 1.074 . . . . 0.0 110.983 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -76.88 95.69 4.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 14.1 p -97.15 -21.01 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.225 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -58.53 -49.45 77.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 104.79 67.88 0.72 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.467 1.104 . . . . 0.0 111.005 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -117.42 -44.59 2.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 0.764 . . . . 0.0 109.269 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 102.41 -36.67 4.12 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.553 1.158 . . . . 0.0 110.98 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 3.6 pttp -119.82 153.78 35.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 0.782 . . . . 0.0 109.307 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 92' ' ' LEU . . . . . 0.779 HD11 HD11 ' A' ' 124' ' ' ILE . 4.0 pp -134.63 173.28 11.84 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.529 1.143 . . . . 0.0 109.308 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 93' ' ' THR . . . . . 0.607 HG22 ' CE2' ' A' ' 123' ' ' TYR . 5.5 p -119.65 166.37 13.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.148 . . . . 0.0 110.432 179.918 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.97 -34.95 66.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 -179.924 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -71.9 -38.75 69.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.275 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 19.7 tt0 -59.82 -55.8 29.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 0.0 110.344 179.92 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 97' ' ' VAL . . . . . 0.467 ' HB ' HD13 ' A' ' 92' ' ' LEU . 0.3 OUTLIER -63.82 -36.17 75.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.26 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.5 m -52.18 -56.77 12.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.387 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.1 -53.83 39.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 110.041 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -42.56 -46.94 5.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 111.023 179.903 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 101' ' ' PHE . . . . . 0.43 ' CE2' HG22 ' A' ' 97' ' ' VAL . 1.8 m-85 -75.08 -38.51 61.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 111.021 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -48.81 -47.35 42.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.329 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.28 -30.88 1.36 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 1.145 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -91.12 -50.56 5.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.572 1.17 . . . . 0.0 109.597 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 129.45 -13.11 5.94 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.48 1.112 . . . . 0.0 110.911 179.916 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 106' ' ' ILE . . . . . 0.781 HG23 ' O ' ' A' ' 106' ' ' ILE . 1.2 tt -80.46 67.52 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.571 0.806 . . . . 0.0 109.281 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 107' ' ' GLU . . . . . 0.76 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 9.1 pt-20 -75.77 -28.01 58.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.322 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 108' ' ' LYS . . . . . 0.411 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.6 OUTLIER -41.51 -61.14 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 109.248 -179.925 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 109' ' ' VAL . . . . . 0.575 HG12 ' O ' ' A' ' 106' ' ' ILE . 2.6 p -45.22 -36.86 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.289 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 110' ' ' ALA . . . . . 0.76 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -57.39 -45.22 84.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.411 ' N ' ' O ' ' A' ' 108' ' ' LYS . 0.1 OUTLIER -73.02 -38.05 66.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.563 1.165 . . . . 0.0 110.375 179.94 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 17.2 tt0 -56.35 -49.82 73.3 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 110.339 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 113' ' ' VAL . . . . . 0.46 ' O ' ' HB3' ' A' ' 116' ' ' ALA . 14.1 p -67.37 -45.19 86.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -45.13 -51.09 10.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 -179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 4.1 tttm -75.34 -30.65 60.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.277 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 116' ' ' ALA . . . . . 0.46 ' HB3' ' O ' ' A' ' 113' ' ' VAL . . . -54.6 -56.11 22.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.358 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 117' ' ' ASP . . . . . 0.48 ' HA ' ' CZ ' ' A' ' 132' ' ' PHE . 13.1 t70 -63.92 -75.42 0.08 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.399 1.062 . . . . 0.0 109.26 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 118' ' ' ALA . . . . . 0.412 ' C ' ' O ' ' A' ' 117' ' ' ASP . . . 39.81 50.58 2.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.318 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -113.45 25.46 11.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 65.15 34.89 90.88 Favored Glycine 0 CA--C 1.531 1.077 0 O-C-N 124.492 1.12 . . . . 0.0 110.95 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 5.8 t0 -140.35 -58.93 0.53 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 0.811 . . . . 0.0 109.281 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 82.74 23.04 56.99 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.526 1.141 . . . . 0.0 110.942 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 123' ' ' TYR . . . . . 0.607 ' CE2' HG22 ' A' ' 93' ' ' THR . 6.8 m-85 -122.31 157.4 31.84 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.547 0.792 . . . . 0.0 111.019 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 124' ' ' ILE . . . . . 0.779 HD11 HD11 ' A' ' 92' ' ' LEU . 12.5 pt -138.02 164.56 27.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.551 1.157 . . . . 0.0 109.343 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 125' ' ' THR . . . . . 0.443 ' O ' ' CB ' ' A' ' 129' ' ' PHE . 8.3 p -142.87 -159.98 1.04 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.47 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 28.2 mt -75.1 -57.64 3.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 2.5 mp0 -70.57 -48.55 54.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 0.0 110.272 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 128' ' ' GLU . . . . . 0.447 ' O ' ' CD1' ' A' ' 132' ' ' PHE . 9.2 tt0 -51.52 -42.18 61.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.576 1.172 . . . . 0.0 110.345 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 129' ' ' PHE . . . . . 0.692 ' CD2' ' CE2' ' A' ' 81' ' ' TYR . 19.2 t80 -72.46 -50.12 28.45 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.48 1.113 . . . . 0.0 111.022 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -49.27 -58.22 5.43 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 109.229 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 37.8 mt-10 -59.5 -43.86 93.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.532 1.145 . . . . 0.0 110.285 -179.92 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 132' ' ' PHE . . . . . 0.48 ' CZ ' ' HA ' ' A' ' 117' ' ' ASP . 0.8 OUTLIER -50.1 -48.65 53.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 111.002 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 44.7 m -44.22 -45.96 8.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.024 179.949 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.3 mtt . . . . . 0 N--CA 1.452 -0.344 0 CA-C-O 120.521 0.201 . . . . 0.0 111.043 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -67.85 -57.84 5.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.279 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.5 tm-20 -48.93 -34.19 12.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 110.298 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.43 -45.09 94.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.349 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 52.4 mt -70.03 -56.54 6.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.325 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.696 ' CD1' ' CG ' ' A' ' 58' ' ' PHE . 87.0 t80 -44.2 -41.8 6.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 111.061 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.5 tptt -72.79 -42.71 63.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 10.1 tt0 -50.55 -55.04 17.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 110.314 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.763 HD13 ' CD2' ' A' ' 25' ' ' PHE . 0.7 OUTLIER -57.82 -34.18 47.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.093 . . . . 0.0 109.23 -179.917 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 41.9 t0 -76.35 61.16 1.64 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.309 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 84.4 t -49.9 -30.56 6.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 8.4 m120 -56.13 -50.13 71.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 86.34 49.68 4.1 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.514 1.134 . . . . 0.0 110.963 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 3.1 p-10 -106.19 -20.88 13.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 0.768 . . . . 0.0 109.276 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 91.06 -0.95 76.72 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.594 1.184 . . . . 0.0 110.976 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -123.02 156.97 33.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 0.79 . . . . 0.0 109.34 179.912 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.628 HG22 ' H ' ' A' ' 18' ' ' SER . 1.2 p -119.86 -173.74 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.265 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' SER . . . . . 0.628 ' H ' HG22 ' A' ' 17' ' ' VAL . 28.1 p -141.58 -174.95 4.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.026 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.421 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 44.0 p90 -74.1 -37.18 64.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.591 1.182 . . . . 0.0 110.981 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.449 ' HG3' ' N ' ' A' ' 21' ' ' GLU . 11.8 pt-20 -73.64 -40.21 63.92 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.446 1.091 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.449 ' N ' ' HG3' ' A' ' 20' ' ' GLU . 15.4 mt-10 -63.5 -45.91 88.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.307 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 1.006 ' CG1' HD21 ' A' ' 38' ' ' LEU . 0.3 OUTLIER -62.31 -49.32 84.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 179.941 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.867 ' HG3' HD22 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -51.14 -43.92 61.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -61.49 -51.12 69.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.294 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.763 ' CD2' HD13 ' A' ' 9' ' ' ILE . 1.5 t80 -50.84 -52.71 38.74 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' VAL . . . . . 0.613 HG21 HD13 ' A' ' 38' ' ' LEU . 30.4 m -63.03 -40.27 88.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 6.2 t -55.35 -42.88 74.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.996 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -45.57 -29.89 1.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.73 -75.54 0.23 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 19.1 mmm180 -142.59 -170.89 3.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.286 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -143.07 54.97 1.37 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.311 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.574 HG23 ' O ' ' A' ' 32' ' ' ILE . 8.1 tp -97.78 51.48 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.461 1.101 . . . . 0.0 109.279 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.47 45.21 0.14 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.507 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 7.5 p-10 -73.43 -29.36 62.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -59.29 -48.22 82.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.445 1.091 . . . . 0.0 110.281 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 47.2 tt0 -73.65 -60.76 2.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 110.291 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 2.4 mm? -45.02 -52.82 8.48 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 1.006 HD21 ' CG1' ' A' ' 22' ' ' VAL . 0.7 OUTLIER -56.3 -60.23 3.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 -179.961 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -38.87 -37.51 0.35 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 0.0 110.251 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.91 -55.2 11.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 0.0 109.263 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 17.8 mt -56.58 -60.85 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 109.357 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.405 ' CE2' HG12 ' A' ' 53' ' ' ILE . 29.5 t80 -43.76 -56.66 3.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 111.009 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 6.8 mttp -47.21 -51.43 18.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.587 1.18 . . . . 0.0 109.341 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.44 -29.95 70.27 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.945 -179.913 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.9 mm -74.29 -60.1 2.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 109.259 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -57.42 93.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.256 -179.937 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -72.98 -41.56 64.24 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -79.82 -36.35 37.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.258 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 84.22 42.84 7.32 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.468 1.105 . . . . 0.0 110.974 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 6.4 p-10 -79.68 -6.26 56.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 0.756 . . . . 0.0 109.343 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 84.44 -12.69 54.76 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.417 1.073 . . . . 0.0 110.97 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.7 mt-10 -125.06 176.54 6.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 0.781 . . . . 0.0 110.301 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.768 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -148.74 -177.57 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.569 1.168 . . . . 0.0 109.314 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -125.12 -177.58 3.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.536 ' HA ' ' CE2' ' A' ' 6' ' ' PHE . 15.8 pt20 -58.66 -48.16 82.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 110.291 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -51.67 -60.15 3.49 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.441 1.088 . . . . 0.0 109.345 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.768 ' CD ' HG22 ' A' ' 53' ' ' ILE . 41.9 mt-10 -52.07 -41.65 62.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 110.27 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.696 ' CG ' ' CD1' ' A' ' 6' ' ' PHE . 84.4 t80 -66.92 -37.6 84.63 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.606 1.191 . . . . 0.0 110.961 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.81 -45.93 90.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.0 -29.98 61.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.575 1.172 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 5.8 t80 -62.56 -38.81 91.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 110.974 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 9.9 t80 -44.07 -39.13 4.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.568 1.168 . . . . 0.0 110.993 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 113.73 97.57 2.25 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.506 1.129 . . . . 0.0 111.047 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -146.11 27.17 1.18 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.437 0.728 . . . . 0.0 109.981 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 1.1 pp -108.63 -27.83 2.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.461 ' O ' ' CG ' ' A' ' 66' ' ' GLN . 4.9 tt0 -167.36 51.82 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 110.226 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -46.75 93.09 0.01 OUTLIER Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.449 1.093 . . . . 0.0 110.983 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 68' ' ' GLN . . . . . 0.436 ' N ' ' O ' ' A' ' 66' ' ' GLN . 1.3 mt-30 -151.76 149.89 29.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 0.769 . . . . 0.0 110.31 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -179.65 -53.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 1.163 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 1.2 mp -82.15 -52.72 6.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 0.0 109.325 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 29.5 m -47.07 -43.14 19.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.579 1.174 . . . . 0.0 110.073 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -52.13 -38.27 56.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.18 -29.88 60.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.123 . . . . 0.0 109.357 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 66.3 mttt -67.92 -30.05 69.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.575 1.172 . . . . 0.0 109.313 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 25.8 mm -59.0 -51.04 77.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -48.53 -59.77 6.33 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.533 1.145 . . . . 0.0 111.016 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.481 HD21 ' CE2' ' A' ' 129' ' ' PHE . 10.3 tt -53.14 -53.27 52.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 0.747 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 2.2 mtpm? -43.96 -59.67 2.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 79.1 t -46.06 -57.58 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.616 1.197 . . . . 0.0 109.359 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -45.93 -58.2 3.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.486 ' CD2' ' CD2' ' A' ' 129' ' ' PHE . 16.5 t80 -49.46 -33.47 14.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 111.036 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.44 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -75.09 -35.9 61.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.413 ' O ' HG13 ' A' ' 86' ' ' VAL . 1.7 tp -62.79 -46.03 89.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 7.5 mtt -54.13 -49.25 69.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 110.974 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -74.5 95.84 2.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.529 1.143 . . . . 0.0 109.327 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.413 HG13 ' O ' ' A' ' 83' ' ' LEU . 0.9 OUTLIER -104.89 31.22 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.438 1.086 . . . . 0.0 109.331 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -105.25 -46.2 4.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.414 1.071 . . . . 0.0 109.332 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 105.2 67.04 0.69 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.43 1.081 . . . . 0.0 111.024 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -140.82 -49.09 0.43 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 0.766 . . . . 0.0 109.255 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 97.06 28.88 8.35 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.498 1.124 . . . . 0.0 110.98 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -149.59 150.85 32.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 0.736 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 92' ' ' LEU . . . . . 0.55 HD23 ' OE1' ' A' ' 96' ' ' GLU . 0.2 OUTLIER -133.03 164.56 26.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.266 179.904 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 93' ' ' THR . . . . . 0.486 HG22 ' CD2' ' A' ' 123' ' ' TYR . 14.4 p -119.96 166.99 12.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.47 1.106 . . . . 0.0 110.31 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 94' ' ' LYS . . . . . 0.439 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -65.52 -37.39 86.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.115 . . . . 0.0 109.312 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.43 -43.73 63.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.13 . . . . 0.0 110.247 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.55 ' OE1' HD23 ' A' ' 92' ' ' LEU . 23.9 tt0 -64.62 -53.9 40.3 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.457 1.098 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -58.63 -40.06 78.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 98' ' ' THR . . . . . 0.439 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 15.7 m -67.1 -30.75 70.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.409 1.068 . . . . 0.0 110.398 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -72.34 -37.11 68.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.957 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -75.25 -41.17 58.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.103 . . . . 0.0 110.959 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.604 ' CD2' HG11 ' A' ' 109' ' ' VAL . 1.9 m-85 -73.28 -30.03 63.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 111.039 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 1.5 tptp -45.1 -37.57 4.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 109.361 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -50.61 -39.16 49.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 104' ' ' HIS . . . . . 0.422 ' N ' ' O ' ' A' ' 101' ' ' PHE . 1.9 t-80 -78.91 -48.27 14.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 0.0 109.671 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 103.0 15.42 24.02 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.516 1.135 . . . . 0.0 110.966 179.926 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.506 ' O ' HG12 ' A' ' 109' ' ' VAL . 9.4 tp -85.84 58.16 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.53 0.783 . . . . 0.0 109.274 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.625 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.2 OUTLIER -42.39 -32.69 0.55 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.579 1.174 . . . . 0.0 110.304 179.982 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.406 ' O ' ' N ' ' A' ' 111' ' ' GLU . 4.1 tptm -45.99 -52.93 10.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.577 1.173 . . . . 0.0 109.302 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.604 HG11 ' CD2' ' A' ' 101' ' ' PHE . 2.4 p -48.42 -35.28 5.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.539 1.15 . . . . 0.0 109.288 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.625 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -64.46 -39.44 93.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.328 179.912 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 108' ' ' LYS . 4.1 tt0 -71.47 -39.54 70.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.131 . . . . 0.0 110.275 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -67.41 -37.17 82.64 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 4.9 t -70.76 -39.48 75.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -64.62 -39.57 93.93 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.499 1.124 . . . . 0.0 110.991 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 15.5 mttt -75.17 -30.89 60.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -62.66 -42.09 99.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.42 1.075 . . . . 0.0 109.308 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 117' ' ' ASP . . . . . 0.517 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 0.2 OUTLIER -41.08 -67.12 0.27 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.559 1.162 . . . . 0.0 109.309 -179.955 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 118' ' ' ALA . . . . . 0.517 ' HB3' ' O ' ' A' ' 117' ' ' ASP . . . 72.43 -60.27 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.325 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 12.5 m120 -42.25 -50.81 4.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.253 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 95.28 57.9 1.18 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.408 1.068 . . . . 0.0 111.032 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 121' ' ' ASP . . . . . 0.436 ' OD2' ' N ' ' A' ' 123' ' ' TYR . 2.8 p-10 -121.9 -47.95 2.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 0.8 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 112.22 14.99 10.17 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.496 1.123 . . . . 0.0 110.984 179.93 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.486 ' CD2' HG22 ' A' ' 93' ' ' THR . 55.4 m-85 -138.54 166.2 24.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 0.739 . . . . 0.0 111.019 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 124' ' ' ILE . . . . . 0.406 HG23 ' O ' ' A' ' 123' ' ' TYR . 25.1 pt -151.0 171.39 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.327 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 9.8 p -133.56 176.78 8.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.433 1.083 . . . . 0.0 110.4 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 126' ' ' LEU . . . . . 0.422 HD12 ' N ' ' A' ' 127' ' ' GLU . 4.1 pp -73.18 -42.88 62.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 127' ' ' GLU . . . . . 0.422 ' N ' HD12 ' A' ' 126' ' ' LEU . 8.5 pt-20 -63.46 -33.12 74.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.309 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 47.1 tt0 -74.27 -36.62 63.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.289 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 129' ' ' PHE . . . . . 0.486 ' CD2' ' CD2' ' A' ' 81' ' ' TYR . 0.7 OUTLIER -67.58 -37.85 83.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.117 . . . . 0.0 110.997 179.962 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 130' ' ' LEU . . . . . 0.783 ' C ' HD13 ' A' ' 130' ' ' LEU . 0.8 OUTLIER -71.66 -56.89 4.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 131' ' ' GLU . . . . . 0.606 ' N ' HD13 ' A' ' 130' ' ' LEU . 15.0 mm-40 -51.54 -38.07 52.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.616 1.197 . . . . 0.0 110.306 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 30.4 t80 -68.56 -31.14 70.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.428 1.08 . . . . 0.0 110.964 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 42.6 p -72.2 -29.91 64.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 110.054 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 134' ' ' LEU . . . . . 0.665 ' O ' HD23 ' A' ' 134' ' ' LEU . 6.9 tt . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.152 . . . . 0.0 109.339 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.1 ptt? . . . . . 0 N--CA 1.452 -0.352 0 CA-C-O 120.492 0.187 . . . . 0.0 111.05 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.9 -59.97 2.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.422 ' C ' ' N ' ' A' ' 5' ' ' LEU . 10.1 pt-20 -74.93 -35.81 62.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.313 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.408 ' N ' ' HG3' ' A' ' 3' ' ' GLU . . . -40.3 -30.39 0.1 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.548 1.155 . . . . 0.0 109.312 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.422 ' N ' ' C ' ' A' ' 3' ' ' GLU . 0.4 OUTLIER -44.66 -59.27 2.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.1 . . . . 0.0 109.262 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.806 ' CE2' HG23 ' A' ' 17' ' ' VAL . 0.9 OUTLIER -50.99 -32.73 22.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 111.044 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.44 -39.07 68.11 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.466 1.104 . . . . 0.0 109.329 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -61.7 -55.02 34.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 110.291 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.519 HG22 ' O ' ' A' ' 6' ' ' PHE . 1.5 tp -48.39 -31.24 3.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 46.2 t0 -78.32 72.74 4.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.336 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 68.8 t -48.55 -37.07 7.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.441 1.088 . . . . 0.0 109.32 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 8.1 m120 -57.59 -57.05 14.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.344 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 97.24 45.34 2.59 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.532 1.145 . . . . 0.0 111.003 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.669 ' OD2' ' HB3' ' A' ' 16' ' ' ALA . 3.5 p-10 -107.96 -29.12 9.19 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.512 0.772 . . . . 0.0 109.356 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 98.34 39.46 3.71 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.489 1.118 . . . . 0.0 111.03 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.669 ' HB3' ' OD2' ' A' ' 14' ' ' ASP . . . -143.55 163.22 33.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.528 0.781 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.806 HG23 ' CE2' ' A' ' 6' ' ' PHE . 37.4 t -123.42 164.91 20.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 109.325 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' SER . . . . . 0.475 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 9.7 p -141.61 176.55 8.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.983 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.529 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 24.9 p90 -61.22 -41.13 96.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.138 . . . . 0.0 110.97 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.529 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 3.1 tt0 -75.55 -33.46 60.67 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.49 1.119 . . . . 0.0 110.308 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -74.69 -45.41 44.58 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 0.0 110.317 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.837 HG22 HD11 ' A' ' 38' ' ' LEU . 9.9 p -62.2 -46.69 95.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.343 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.426 ' N ' HG13 ' A' ' 22' ' ' VAL . 0.0 OUTLIER -65.74 -36.85 84.75 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.436 1.085 . . . . 0.0 109.245 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -68.08 -33.06 73.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.245 -179.899 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.403 ' CD2' HD13 ' A' ' 9' ' ' ILE . 26.1 t80 -67.21 -60.28 2.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 111.057 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' VAL . . . . . 0.652 HG12 ' O ' ' A' ' 22' ' ' VAL . 2.1 p -57.65 -40.38 75.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.089 . . . . 0.0 109.244 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 43.5 t -40.86 -37.36 0.77 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.458 1.098 . . . . 0.0 110.019 -179.895 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.1 tttp -40.76 -36.96 0.68 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.263 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.04 -81.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.4 mmt180 -134.95 -168.33 2.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.442 1.089 . . . . 0.0 110.288 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.84 57.49 1.22 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 1.161 . . . . 0.0 109.27 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 4.7 pt -92.55 55.9 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.559 1.162 . . . . 0.0 109.364 179.94 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 6.0 mptt 58.34 36.64 25.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.309 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.403 ' C ' ' N ' ' A' ' 36' ' ' GLN . 2.4 p-10 -59.67 -55.89 28.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.36 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.494 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 1.4 pm0 -39.47 -31.9 0.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 110.287 179.919 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.403 ' N ' ' C ' ' A' ' 34' ' ' ASN . 21.3 tt0 -64.29 -61.59 2.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 110.279 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.415 ' O ' ' N ' ' A' ' 40' ' ' LEU . 0.9 OUTLIER -67.85 -58.74 4.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.356 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.837 HD11 HG22 ' A' ' 22' ' ' VAL . 0.3 OUTLIER -40.29 -51.05 2.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.505 ' N ' HD23 ' A' ' 38' ' ' LEU . 2.1 tt0 -60.64 -44.14 96.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 110.33 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.781 HD22 ' HG2' ' A' ' 68' ' ' GLN . 0.0 OUTLIER -47.8 -52.28 19.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.451 ' CD1' ' HB3' ' A' ' 64' ' ' SER . 0.2 OUTLIER -72.71 -34.42 47.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 42' ' ' PHE . . . . . . . . . . . . . 21.1 t80 -53.61 -49.78 67.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.423 1.077 . . . . 0.0 110.962 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.49 -44.4 57.94 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 1.147 . . . . 0.0 109.376 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 1.4 t -46.57 -56.02 6.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 0.0 110.006 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -64.13 -41.38 92.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -53.34 103.2 0.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.336 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -87.93 -30.28 20.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 109.225 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' ASP . . . . . 0.427 ' OD1' ' N ' ' A' ' 49' ' ' GLY . 1.0 OUTLIER -87.22 -45.72 10.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.343 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 49' ' ' GLY . . . . . 0.427 ' N ' ' OD1' ' A' ' 48' ' ' ASP . . . 99.19 26.76 8.6 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.525 1.14 . . . . 0.0 111.007 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 8.6 p30 -75.37 -3.09 31.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.5 0.765 . . . . 0.0 109.317 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 52.52 21.67 9.53 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.497 1.123 . . . . 0.0 111.065 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 18.6 mt-10 -140.49 169.85 16.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 0.769 . . . . 0.0 110.296 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.915 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -148.28 -175.09 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.31 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 54' ' ' ASP . . . . . 0.423 ' OD1' ' N ' ' A' ' 55' ' ' GLN . 0.1 OUTLIER -131.96 -174.75 3.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.423 ' N ' ' OD1' ' A' ' 54' ' ' ASP . 53.0 mt-30 -54.51 -54.3 42.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.331 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 26.0 m120 -62.87 -58.75 6.3 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.33 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.915 ' CD ' HG22 ' A' ' 53' ' ' ILE . 0.7 OUTLIER -49.49 -32.53 12.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 110.283 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 10.2 t80 -74.96 -40.38 60.79 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.43 1.081 . . . . 0.0 110.976 -179.939 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.2 -43.19 92.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.248 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 2.6 mtpt -70.94 -59.88 2.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 8.5 t80 -41.33 -40.09 1.59 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.979 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 62' ' ' TYR . . . . . 0.773 ' O ' HG23 ' A' ' 65' ' ' ILE . 13.1 t80 -49.96 -57.05 8.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.945 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 63' ' ' GLY . . . . . 0.425 ' O ' ' N ' ' A' ' 65' ' ' ILE . . . -46.38 -37.89 8.68 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.52 1.137 . . . . 0.0 110.942 -179.941 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 64' ' ' SER . . . . . 0.451 ' HB3' ' CD1' ' A' ' 41' ' ' ILE . 19.5 m -68.81 64.68 0.12 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.438 0.728 . . . . 0.0 109.972 -179.936 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.773 HG23 ' O ' ' A' ' 62' ' ' TYR . 1.1 pt -91.23 39.06 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -94.39 -179.29 4.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.417 1.073 . . . . 0.0 110.272 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -153.75 146.44 14.72 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.517 1.136 . . . . 0.0 110.978 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 68' ' ' GLN . . . . . 0.781 ' HG2' HD22 ' A' ' 40' ' ' LEU . 3.5 pt20 -154.16 -168.82 3.06 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 0.761 . . . . 0.0 110.285 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 42.5 t0 -115.18 154.23 29.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.406 1.067 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -114.83 76.42 0.99 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.444 ' O ' ' N ' ' A' ' 74' ' ' LYS . 59.0 p -73.52 -31.72 63.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 110.037 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -46.56 -29.81 1.97 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -73.51 -42.11 62.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.288 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 74' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 71' ' ' SER . 9.5 mtpt -65.54 -57.04 9.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.093 . . . . 0.0 109.266 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.577 ' O ' HG23 ' A' ' 79' ' ' VAL . 0.9 OUTLIER -63.31 -29.73 47.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.907 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -69.54 -58.15 6.72 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.515 1.134 . . . . 0.0 110.961 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.6 tp -58.18 -29.86 65.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 0.776 . . . . 0.0 109.343 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 1.5 tttt -71.97 -46.55 56.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 79' ' ' VAL . . . . . 0.577 HG23 ' O ' ' A' ' 75' ' ' ILE . 7.7 t -55.76 -50.48 67.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.567 1.167 . . . . 0.0 109.275 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -57.64 -53.44 58.15 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -49.99 -35.2 23.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 110.95 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.439 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 4.4 tmtt? -72.57 -38.42 67.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.0 tt -65.46 -38.38 89.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 84' ' ' MET . . . . . 0.4 ' HB3' ' CZ ' ' A' ' 100' ' ' PHE . 1.2 mmt -59.66 -52.95 63.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 0.0 110.978 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.1 t0 -65.53 94.7 0.19 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 1.17 . . . . 0.0 109.349 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 10.4 p -91.8 -5.61 10.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.442 1.089 . . . . 0.0 109.281 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -71.76 -28.69 63.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 77.64 75.96 0.91 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.495 1.122 . . . . 0.0 110.971 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 89' ' ' ASP . . . . . 0.415 ' OD1' ' N ' ' A' ' 90' ' ' GLY . 0.7 OUTLIER -144.62 -47.86 0.25 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.585 0.815 . . . . 0.0 109.34 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 90' ' ' GLY . . . . . 0.415 ' N ' ' OD1' ' A' ' 89' ' ' ASP . . . 99.06 33.89 5.33 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.534 1.146 . . . . 0.0 111.018 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.648 ' C ' HD12 ' A' ' 92' ' ' LEU . 0.0 OUTLIER -152.36 154.48 35.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 0.79 . . . . 0.0 109.303 -179.92 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 92' ' ' LEU . . . . . 0.648 HD12 ' C ' ' A' ' 91' ' ' LYS . 3.9 mp -133.84 159.82 39.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.108 . . . . 0.0 109.356 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 3.4 p -120.15 -177.3 3.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 110.433 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.8 -29.79 63.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -75.02 -41.95 58.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.34 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.569 ' O ' ' CD2' ' A' ' 100' ' ' PHE . 15.1 mt-10 -72.56 -34.24 67.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.506 1.129 . . . . 0.0 110.3 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 97' ' ' VAL . . . . . 0.544 HG11 HG21 ' A' ' 113' ' ' VAL . 2.3 t -73.3 -46.59 49.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 22.5 m -69.55 -30.85 68.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.422 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 29.7 t -72.33 -43.02 64.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 110.038 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.569 ' CD2' ' O ' ' A' ' 96' ' ' GLU . 4.7 m-85 -66.82 -40.57 88.08 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 111.027 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.423 ' O ' ' N ' ' A' ' 104' ' ' HIS . 2.6 m-85 -74.31 -30.05 61.89 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.489 1.118 . . . . 0.0 111.01 179.928 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -43.88 -38.72 3.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 109.288 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.0 -40.48 14.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.095 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 104' ' ' HIS . . . . . 0.423 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -77.03 -52.25 9.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.585 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 125.36 -10.23 7.73 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.509 1.131 . . . . 0.0 110.988 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.528 HG23 ' O ' ' A' ' 106' ' ' ILE . 20.8 tt -68.8 78.11 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.543 0.79 . . . . 0.0 109.355 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -70.22 -31.01 68.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.305 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.454 ' CE ' HG13 ' A' ' 106' ' ' ILE . 0.1 OUTLIER -48.99 -30.95 6.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.411 1.069 . . . . 0.0 109.265 -179.963 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 109' ' ' VAL . . . . . . . . . . . . . 2.7 p -51.13 -30.11 9.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.263 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 110' ' ' ALA . . . . . . . . . . . . . . . -66.81 -39.24 87.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.548 1.155 . . . . 0.0 109.289 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 6.8 tp10 -69.1 -40.22 78.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 110.329 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 3.3 tp-100 -65.05 -41.68 94.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.408 1.068 . . . . 0.0 110.312 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 113' ' ' VAL . . . . . 0.544 HG21 HG11 ' A' ' 97' ' ' VAL . 5.7 t -68.28 -35.87 72.79 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 O-C-N 124.532 1.145 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -65.65 -39.62 91.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.982 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 19.8 mmtt -75.15 -30.18 60.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.41 -43.44 77.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -68.0 79.74 0.22 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.154 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -80.17 -44.06 20.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 0.0 109.311 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 2.7 p30 -50.31 -42.45 52.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 86.37 114.68 0.9 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.542 1.151 . . . . 0.0 111.023 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 27.2 p-10 -178.36 -42.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 0.763 . . . . 0.0 109.243 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 122' ' ' GLY . . . . . 0.429 ' C ' ' CD2' ' A' ' 123' ' ' TYR . . . 95.08 35.59 5.74 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.512 1.132 . . . . 0.0 110.939 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.429 ' CD2' ' C ' ' A' ' 122' ' ' GLY . 93.4 m-85 -158.14 158.08 33.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.55 0.794 . . . . 0.0 110.991 179.924 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 124' ' ' ILE . . . . . 0.409 HG23 ' C ' ' A' ' 123' ' ' TYR . 10.6 pt -151.12 177.99 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 31.3 p -136.92 -177.32 4.7 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 0.0 110.357 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -75.04 -38.62 61.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -68.71 -43.24 76.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 110.289 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 128' ' ' GLU . . . . . 0.44 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 38.1 tt0 -66.42 -34.3 77.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.31 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 49.6 t80 -73.55 -34.93 65.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 111.01 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 8.9 tt -70.9 -55.28 8.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.15 . . . . 0.0 109.319 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.18 -36.86 78.54 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 0.0 110.287 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 132' ' ' PHE . . . . . 0.44 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 41.4 t80 -63.18 -31.98 73.25 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.478 1.111 . . . . 0.0 110.971 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 47.8 t -71.34 -35.86 71.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 1.152 . . . . 0.0 110.008 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.506 ' O ' ' HB3' ' A' ' 4' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 CA-C-O 120.542 0.21 . . . . 0.0 110.971 . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.443 ' O ' ' N ' ' A' ' 5' ' ' LEU . . . -50.36 -50.43 51.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 109.274 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 -41.32 -29.92 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.31 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.506 ' HB3' ' O ' ' A' ' 1' ' ' MET . . . -59.46 -48.88 79.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.443 ' N ' ' O ' ' A' ' 2' ' ' ALA . 5.8 mt -40.72 -60.23 1.2 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.53 1.144 . . . . 0.0 109.33 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.748 ' CD1' ' CE1' ' A' ' 58' ' ' PHE . 1.9 t80 -47.99 -35.53 11.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.143 . . . . 0.0 110.98 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 4' ' ' ALA . 5.1 tmtt? -73.69 -31.27 63.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.433 1.083 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' GLU . . . . . 0.425 ' N ' ' O ' ' A' ' 5' ' ' LEU . 9.7 tt0 -69.78 -60.21 2.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 110.237 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.536 HG21 ' CD2' ' A' ' 25' ' ' PHE . 0.5 OUTLIER -42.63 -31.81 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 109.27 -179.932 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -76.19 71.19 2.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.26 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 76.9 t -72.46 -30.82 35.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 109.275 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 13.9 p30 -61.88 -26.34 68.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.402 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 79.16 96.15 0.28 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.438 1.086 . . . . 0.0 111.028 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 27.1 t0 -153.12 -47.96 0.1 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.489 0.758 . . . . 0.0 109.306 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 97.69 -2.81 60.61 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.457 1.098 . . . . 0.0 110.988 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.44 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -122.0 161.12 23.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.451 0.736 . . . . 0.0 109.335 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.559 HG13 ' N ' ' A' ' 18' ' ' SER . 1.0 OUTLIER -121.05 169.6 12.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.127 . . . . 0.0 109.328 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 18' ' ' SER . . . . . 0.559 ' N ' HG13 ' A' ' 17' ' ' VAL . 20.7 p -136.08 176.67 8.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.484 1.115 . . . . 0.0 109.992 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.474 ' C ' ' CD1' ' A' ' 19' ' ' TYR . 0.3 OUTLIER -56.9 -43.05 80.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 111.009 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.465 ' O ' ' HB2' ' A' ' 24' ' ' ALA . 7.8 mt-10 -76.11 -33.38 59.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -72.86 -44.07 61.81 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.498 ' O ' HG12 ' A' ' 26' ' ' VAL . 10.0 p -64.83 -46.12 92.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.578 1.174 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.415 ' N ' HG13 ' A' ' 22' ' ' VAL . 0.0 OUTLIER -67.46 -32.76 73.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.57 1.169 . . . . 0.0 109.355 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.465 ' HB2' ' O ' ' A' ' 20' ' ' GLU . . . -70.44 -39.54 74.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.536 ' CD2' HG21 ' A' ' 9' ' ' ILE . 35.9 t80 -63.13 -59.13 5.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 110.965 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' VAL . . . . . 0.498 HG12 ' O ' ' A' ' 22' ' ' VAL . 7.6 p -55.17 -42.73 67.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 16.0 t -45.03 -35.84 3.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.05 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.5 tttt -43.87 -29.48 0.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -74.5 -75.32 0.16 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 109.297 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.433 ' HB3' ' NH1' ' A' ' 30' ' ' ARG . 5.1 mmm180 -128.38 -170.59 2.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.242 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -148.29 51.8 1.01 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 4.8 mm -109.02 -70.58 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 7.6 mttt -133.0 34.24 3.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 5.9 p-10 -65.44 -49.25 69.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 1.086 . . . . 0.0 109.273 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -62.49 -39.74 94.44 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.481 1.113 . . . . 0.0 110.332 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 7.1 tp60 -70.8 -59.89 2.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.223 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 3.9 tt -50.76 -57.17 9.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.575 1.172 . . . . 0.0 109.292 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.473 HD11 ' CG1' ' A' ' 22' ' ' VAL . 0.9 OUTLIER -51.52 -61.23 2.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 109.336 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 58.9 tt0 -40.76 -43.83 2.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.421 1.075 . . . . 0.0 110.368 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.05 -59.96 4.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.355 179.922 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.445 HG23 ' HB3' ' A' ' 66' ' ' GLN . 5.6 mm -48.07 -60.43 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.225 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.447 ' O ' ' N ' ' A' ' 45' ' ' ILE . 18.0 t80 -47.37 -59.41 3.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 111.019 -179.92 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -44.42 -43.13 7.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.534 1.146 . . . . 0.0 109.356 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 4.6 m -63.47 -38.81 92.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 109.981 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.657 HG12 HG23 ' A' ' 65' ' ' ILE . 18.5 mt -74.91 -60.2 2.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.432 1.083 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -42.54 105.72 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -98.39 -33.84 10.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -82.3 -47.75 12.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.42 1.075 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 103.27 28.69 6.0 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.512 1.132 . . . . 0.0 110.977 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -75.79 -21.49 57.32 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.469 0.746 . . . . 0.0 109.317 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 69.94 29.34 70.88 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.498 1.124 . . . . 0.0 110.999 179.9 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 11.1 mt-10 -136.7 174.49 10.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 0.767 . . . . 0.0 110.272 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.573 ' CD1' ' CD2' ' A' ' 61' ' ' PHE . 17.3 mt -148.29 162.42 6.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 0.0 109.253 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' ASP . . . . . 0.476 ' N ' ' CG2' ' A' ' 53' ' ' ILE . 2.5 p30 -132.85 -174.47 3.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.253 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 77.9 mt-30 -57.66 -52.84 63.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 0.0 110.232 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 -63.38 -60.48 3.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -46.91 -40.48 14.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 110.349 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.748 ' CE1' ' CD1' ' A' ' 6' ' ' PHE . 22.0 t80 -66.69 -42.19 86.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 110.995 179.928 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -56.27 -44.28 79.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.17 -31.42 60.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.543 1.152 . . . . 0.0 109.279 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.655 ' CD2' HD13 ' A' ' 45' ' ' ILE . 10.7 t80 -61.87 -47.5 84.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 110.994 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 12.4 t80 -74.68 -33.15 62.41 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.454 1.097 . . . . 0.0 111.034 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -52.73 -94.42 0.01 OUTLIER Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.494 1.122 . . . . 0.0 110.887 -179.91 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 24.6 t -174.21 55.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 0.779 . . . . 0.0 110.023 -179.898 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.699 HG23 ' O ' ' A' ' 65' ' ' ILE . 0.2 OUTLIER -108.85 43.08 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.589 1.181 . . . . 0.0 109.303 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.445 ' HB3' HG23 ' A' ' 41' ' ' ILE . 1.9 pp0? -120.15 134.07 55.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 110.319 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -162.57 152.53 22.81 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.566 1.166 . . . . 0.0 111.02 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -155.27 137.73 14.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.561 0.801 . . . . 0.0 110.316 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.51 ' O ' HD22 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -144.08 170.51 15.8 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.501 1.125 . . . . 0.0 109.293 -179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.51 HD22 ' O ' ' A' ' 69' ' ' ASP . 1.9 mm? -125.6 49.4 1.93 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 109.262 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -70.35 -41.03 73.71 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.557 1.161 . . . . 0.0 110.01 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 72' ' ' ASP . . . . . 0.422 ' O ' ' N ' ' A' ' 76' ' ' GLY . 0.6 OUTLIER -47.35 -30.17 3.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 0.0 109.366 179.962 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 13.7 t70 -62.6 -52.29 63.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.091 . . . . 0.0 109.277 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 1.4 mttp -74.67 -40.95 61.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.507 ' O ' HG23 ' A' ' 79' ' ' VAL . 41.0 mt -63.46 -29.88 48.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 76' ' ' GLY . . . . . 0.422 ' N ' ' O ' ' A' ' 72' ' ' ASP . . . -63.83 -55.19 26.07 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.529 1.143 . . . . 0.0 111.024 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.589 ' O ' HD13 ' A' ' 77' ' ' LEU . 3.5 tm? -64.98 -30.11 71.07 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.473 0.749 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 5.1 tptm -65.11 -43.93 90.4 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 109.347 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 79' ' ' VAL . . . . . 0.507 HG23 ' O ' ' A' ' 75' ' ' ILE . 42.4 t -64.28 -53.17 46.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -49.15 -51.94 29.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.45 1.094 . . . . 0.0 109.337 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 1.7 m-30 -59.92 -35.88 75.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.142 . . . . 0.0 111.032 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.446 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 2.0 tmtt? -66.73 -32.99 74.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 8.9 tp -72.08 -41.68 67.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.574 1.171 . . . . 0.0 109.302 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 29.4 mtt -52.33 -46.06 65.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.443 1.089 . . . . 0.0 110.991 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -71.66 94.14 1.32 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 11.2 p -89.88 -3.85 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.427 1.079 . . . . 0.0 109.255 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -79.97 -23.53 41.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 70.61 61.92 3.89 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.504 1.128 . . . . 0.0 110.991 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -119.83 -41.96 2.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 0.762 . . . . 0.0 109.311 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 101.31 0.1 53.92 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.515 1.135 . . . . 0.0 110.972 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -122.17 163.01 20.29 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.467 0.745 . . . . 0.0 109.25 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 15.4 mt -136.5 161.41 35.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.31 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 93' ' ' THR . . . . . 0.589 HG22 ' HB2' ' A' ' 123' ' ' TYR . 72.1 p -126.34 165.37 19.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.571 1.169 . . . . 0.0 110.461 179.94 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.6 pttt -64.3 -29.96 71.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 95' ' ' GLU . . . . . 0.417 ' O ' ' CB ' ' A' ' 99' ' ' SER . 2.4 tt0 -74.75 -41.07 60.78 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.522 1.139 . . . . 0.0 110.223 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 54.8 tt0 -69.33 -36.83 77.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.243 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 2.4 t -71.85 -58.83 4.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.369 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.1 t -56.76 -29.59 62.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.573 1.171 . . . . 0.0 110.385 179.936 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 99' ' ' SER . . . . . 0.417 ' CB ' ' O ' ' A' ' 95' ' ' GLU . 3.5 m -68.46 -59.23 3.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 0.0 109.946 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -58.82 -36.3 74.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.133 . . . . 0.0 111.022 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.56 ' CD2' HG11 ' A' ' 109' ' ' VAL . 2.8 m-85 -74.98 -29.46 60.91 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.42 1.075 . . . . 0.0 111.014 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 102' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 101' ' ' PHE . 4.7 tttt -40.1 -30.21 0.09 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.267 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 103' ' ' LYS . . . . . 0.43 ' N ' ' C ' ' A' ' 101' ' ' PHE . 0.6 OUTLIER -45.72 -39.6 8.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.546 1.154 . . . . 0.0 109.354 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 1.5 m80 -97.21 -44.21 7.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.107 . . . . 0.0 109.632 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 95.23 21.32 25.29 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.516 1.135 . . . . 0.0 111.042 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.532 HG23 ' O ' ' A' ' 106' ' ' ILE . 0.7 OUTLIER -74.49 79.23 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.498 0.763 . . . . 0.0 109.287 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.745 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 6.8 pt-20 -49.38 -29.91 6.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 110.223 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 2.1 mttt -43.93 -59.98 2.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 109.285 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.56 HG11 ' CD2' ' A' ' 101' ' ' PHE . 1.5 t -49.04 -34.46 6.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.327 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.745 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -61.24 -39.9 92.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -73.8 -32.62 63.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 110.339 179.92 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -68.37 -42.38 79.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 110.246 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 14.9 p -72.19 -36.48 56.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.36 -43.65 98.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.088 . . . . 0.0 110.952 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.2 -31.93 61.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.433 1.083 . . . . 0.0 109.265 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 116' ' ' ALA . . . . . 0.43 ' HA ' ' CE1' ' A' ' 132' ' ' PHE . . . -55.55 -47.88 75.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 117' ' ' ASP . . . . . 0.497 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 2.4 t70 -45.46 -66.0 0.46 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 118' ' ' ALA . . . . . 0.497 ' HB3' ' O ' ' A' ' 117' ' ' ASP . . . 71.07 -60.76 0.5 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.566 1.166 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 15.6 m120 -42.23 -50.15 4.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 109.272 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 100.22 41.52 2.78 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.42 1.075 . . . . 0.0 111.002 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -101.28 -58.0 1.97 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 0.741 . . . . 0.0 109.302 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 134.75 -23.1 3.59 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.453 1.095 . . . . 0.0 111.038 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.589 ' HB2' HG22 ' A' ' 93' ' ' THR . 48.0 p90 -126.99 150.41 49.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 0.742 . . . . 0.0 111.022 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 21.8 pt -135.4 -171.39 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 109.228 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 11.3 p -129.74 -175.74 3.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 110.384 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 15.8 mt -75.14 -44.98 43.89 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.428 1.08 . . . . 0.0 109.247 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -63.21 -47.78 81.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.376 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 73.6 tt0 -57.98 -42.58 85.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.325 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 77.6 t80 -69.45 -30.25 68.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 111.017 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 5.7 tp -70.03 -56.27 7.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.343 179.933 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -59.93 -34.45 73.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 110.303 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 132' ' ' PHE . . . . . 0.43 ' CE1' ' HA ' ' A' ' 116' ' ' ALA . 5.0 t80 -57.41 -30.32 64.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 0.0 111.024 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 9.1 p -53.03 -30.59 36.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.119 . . . . 0.0 110.033 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 109.32 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.4 ' O ' ' C ' ' A' ' 2' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 CA-C-O 120.49 0.186 . . . . 0.0 110.988 . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 1' ' ' MET . . . -40.58 -59.9 1.25 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.484 1.115 . . . . 0.0 109.314 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -67.52 -51.31 52.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.434 1.084 . . . . 0.0 110.363 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -42.94 -33.42 0.79 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.335 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.53 HD22 ' CE1' ' A' ' 25' ' ' PHE . 1.6 mt -65.98 -59.02 4.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.607 ' CE2' ' CG2' ' A' ' 17' ' ' VAL . 0.2 OUTLIER -55.7 -32.02 62.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.913 -179.924 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -74.82 -39.11 61.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.568 1.168 . . . . 0.0 109.379 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.6 tt0 -58.88 -49.28 78.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.31 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.51 HG21 HG13 ' A' ' 17' ' ' VAL . 0.4 OUTLIER -46.7 -41.71 5.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 109.296 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 13' ' ' GLY . 8.7 m-20 -65.52 76.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 9' ' ' ILE . 68.9 t -47.41 -36.54 4.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.555 1.159 . . . . 0.0 109.322 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ASN . . . . . 0.44 ' OD1' ' N ' ' A' ' 12' ' ' ASN . 5.6 p-10 -77.89 -33.16 52.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.444 ' N ' ' O ' ' A' ' 10' ' ' ASP . . . 76.62 65.43 1.99 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.522 1.139 . . . . 0.0 110.968 179.923 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 25.8 p-10 -107.75 -31.91 7.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 0.745 . . . . 0.0 109.323 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 105.31 28.93 5.31 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.484 1.115 . . . . 0.0 111.052 -179.942 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.668 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -149.21 164.59 34.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.537 0.787 . . . . 0.0 109.339 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.664 HG12 ' HB3' ' A' ' 21' ' ' GLU . 0.2 OUTLIER -121.62 -172.44 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 109.297 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 18' ' ' SER . . . . . 0.44 ' O ' HG23 ' A' ' 22' ' ' VAL . 24.4 p -157.29 169.44 24.75 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.521 1.138 . . . . 0.0 109.973 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.522 ' N ' ' CZ ' ' A' ' 42' ' ' PHE . 6.3 t80 -52.5 -46.1 66.49 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 0.0 110.939 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.409 ' CG ' ' N ' ' A' ' 21' ' ' GLU . 4.0 pt-20 -70.53 -41.16 72.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 110.303 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.664 ' HB3' HG12 ' A' ' 17' ' ' VAL . 6.8 mt-10 -66.08 -34.38 77.93 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 110.275 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.871 HG11 HD13 ' A' ' 38' ' ' LEU . 17.1 t -67.88 -58.95 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.343 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.814 ' HB3' HD21 ' A' ' 38' ' ' LEU . 11.8 pttp -53.63 -34.2 57.71 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.14 -44.27 84.66 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.425 1.078 . . . . 0.0 109.291 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.53 ' CE1' HD22 ' A' ' 5' ' ' LEU . 37.6 t80 -62.47 -56.92 13.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' VAL . . . . . 0.486 HG22 ' HA ' ' A' ' 23' ' ' LYS . 27.9 m -56.51 -43.89 79.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.254 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.436 ' C ' ' N ' ' A' ' 29' ' ' LYS . 46.7 t -40.84 -40.65 1.4 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.015 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 27' ' ' SER . 0.1 OUTLIER -40.21 -30.41 0.1 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.138 . . . . 0.0 109.32 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.436 ' N ' ' C ' ' A' ' 27' ' ' SER . 1.8 tttp -86.56 -77.4 0.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 6.4 mmm180 -146.34 -168.85 3.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 110.29 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -147.7 53.5 1.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.105 . . . . 0.0 109.342 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 5.0 tp -88.55 60.91 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 109.353 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER 57.09 47.39 17.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.582 1.176 . . . . 0.0 109.264 179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.422 ' C ' ' N ' ' A' ' 36' ' ' GLN . 2.0 t-20 -74.8 -43.91 52.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.142 . . . . 0.0 109.276 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.4 pt-20 -39.74 -29.83 0.07 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.118 . . . . 0.0 110.275 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.422 ' N ' ' C ' ' A' ' 34' ' ' ASN . 36.0 tp60 -65.35 -60.17 3.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -67.44 -56.48 9.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.871 HD13 HG11 ' A' ' 22' ' ' VAL . 0.0 OUTLIER -41.29 -53.86 3.13 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.585 1.178 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 25.8 tm0? -61.55 -40.98 96.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.321 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.9 tp -53.99 -52.1 61.82 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.504 1.128 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.825 HD13 ' O ' ' A' ' 41' ' ' ILE . 0.0 OUTLIER -68.74 -34.25 63.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.243 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.522 ' CZ ' ' N ' ' A' ' 19' ' ' TYR . 17.3 t80 -54.31 -56.61 16.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 111.008 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.86 -39.41 87.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.112 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 3.4 t -51.27 -52.26 46.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 110.034 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.425 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.9 mm -75.31 -60.08 2.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 24.2 t0 -49.57 95.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.294 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -81.72 -53.01 6.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 48' ' ' ASP . . . . . 0.423 ' N ' ' OD1' ' A' ' 48' ' ' ASP . 0.4 OUTLIER -59.86 -39.57 85.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 84.29 36.29 12.95 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.506 1.129 . . . . 0.0 111.013 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' ASN . . . . . 0.453 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 4.2 p-10 -72.01 -9.57 58.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.402 0.707 . . . . 0.0 109.253 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 75.01 3.41 68.55 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.517 1.136 . . . . 0.0 111.038 -179.939 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' GLU . . . . . 0.436 ' O ' ' ND2' ' A' ' 50' ' ' ASN . 10.7 mt-10 -133.46 163.56 29.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.409 0.711 . . . . 0.0 110.328 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.668 ' O ' ' HB1' ' A' ' 16' ' ' ALA . 0.9 OUTLIER -135.28 177.66 6.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.334 179.942 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -123.35 -172.93 2.61 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.581 ' CG ' ' CE1' ' A' ' 6' ' ' PHE . 83.6 mt-30 -61.56 -45.59 93.5 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.468 1.105 . . . . 0.0 110.384 179.939 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -60.57 -60.1 4.34 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.462 1.101 . . . . 0.0 109.299 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.417 ' HG2' HG21 ' A' ' 45' ' ' ILE . 0.5 OUTLIER -48.39 -38.87 20.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.604 1.19 . . . . 0.0 110.352 179.952 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.405 ' CE2' ' HB2' ' A' ' 6' ' ' PHE . 11.3 t80 -65.75 -42.28 91.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 1.164 . . . . 0.0 111.03 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.82 -42.79 94.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.152 . . . . 0.0 109.287 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -72.19 -30.2 64.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.722 ' CE2' HG23 ' A' ' 41' ' ' ILE . 28.0 t80 -65.0 -48.45 73.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 111.031 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 39.0 t80 -49.09 -32.46 9.81 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.571 1.169 . . . . 0.0 111.004 179.937 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -83.96 47.18 3.79 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.549 1.156 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 37.5 m -77.4 69.37 3.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 0.754 . . . . 0.0 110.039 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 1.3 pt -101.32 41.28 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.454 1.096 . . . . 0.0 109.273 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -129.01 -47.14 1.23 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.226 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -49.17 142.91 9.42 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.484 1.115 . . . . 0.0 110.956 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -175.41 176.42 1.99 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.466 0.745 . . . . 0.0 110.29 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 9.8 m-20 -41.01 143.26 0.4 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.303 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -149.0 146.09 27.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 109.342 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.451 ' O ' ' N ' ' A' ' 74' ' ' LYS . 0.4 OUTLIER -49.96 -30.1 9.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 110.063 179.978 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -42.49 -29.89 0.31 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.085 . . . . 0.0 109.288 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.76 -50.76 65.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 74' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 71' ' ' SER . 0.1 OUTLIER -67.16 -30.02 69.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.287 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.76 ' O ' HG23 ' A' ' 79' ' ' VAL . 0.3 OUTLIER -66.2 -29.93 48.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 109.325 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -71.85 -51.88 13.72 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.9 tp -62.33 -34.74 77.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 0.782 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 4.3 ttmm -74.6 -35.24 62.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.361 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 79' ' ' VAL . . . . . 0.76 HG23 ' O ' ' A' ' 75' ' ' ILE . 2.6 t -63.04 -42.69 97.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 0.0 109.347 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -71.27 -50.65 30.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.536 1.147 . . . . 0.0 109.3 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.597 ' CE1' ' CD1' ' A' ' 129' ' ' PHE . 45.7 t80 -49.65 -44.43 47.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 111.057 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.505 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -74.87 -33.64 62.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.347 179.951 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 7.2 tt -62.17 -31.12 71.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.589 1.18 . . . . 0.0 109.336 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 84' ' ' MET . . . . . 0.538 ' SD ' HD21 ' A' ' 92' ' ' LEU . 27.7 ttt -61.87 -49.21 77.13 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.983 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.1 m-20 -54.13 91.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.426 ' N ' ' O ' ' A' ' 84' ' ' MET . 8.4 p -91.66 -11.99 9.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.334 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -78.73 -40.46 33.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 94.87 67.18 1.01 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.559 1.162 . . . . 0.0 111.034 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -134.02 -48.9 0.8 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 0.766 . . . . 0.0 109.338 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 90' ' ' GLY . . . . . 0.502 ' CA ' HD11 ' A' ' 126' ' ' LEU . . . 98.31 44.51 2.54 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.538 1.149 . . . . 0.0 111.045 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -159.79 150.8 19.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.531 0.783 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 92' ' ' LEU . . . . . 0.538 HD21 ' SD ' ' A' ' 84' ' ' MET . 1.0 OUTLIER -122.38 171.92 8.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 109.283 -179.944 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.5 p -137.16 171.3 14.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 110.384 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 94' ' ' LYS . . . . . 0.439 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -64.11 -35.59 81.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 18.2 tt0 -69.06 -50.05 51.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 0.0 110.286 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 27.4 mt-10 -60.79 -60.01 4.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 110.347 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 97' ' ' VAL . . . . . 0.489 HG22 ' CE2' ' A' ' 101' ' ' PHE . 0.7 OUTLIER -50.47 -43.61 23.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.078 . . . . 0.0 109.305 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 98' ' ' THR . . . . . 0.439 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 5.2 m -61.98 -35.25 77.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.414 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -70.2 -59.24 3.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.63 1.206 . . . . 0.0 110.023 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -50.22 -40.99 49.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.565 ' CD2' HG21 ' A' ' 109' ' ' VAL . 5.3 m-85 -75.13 -31.25 61.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 111.015 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -42.55 -33.02 0.63 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -48.2 -42.35 29.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.543 1.152 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 87.3 m-70 -81.38 -51.16 8.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.639 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 98.28 19.78 22.36 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.515 1.135 . . . . 0.0 111.003 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 108' ' ' LYS . 47.6 pt -81.4 68.4 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.526 0.78 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.45 ' O ' ' N ' ' A' ' 110' ' ' ALA . 0.0 OUTLIER -39.62 -27.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.276 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 106' ' ' ILE . 0.1 OUTLIER -49.22 -30.31 6.86 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.444 1.09 . . . . 0.0 109.325 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.565 HG21 ' CD2' ' A' ' 101' ' ' PHE . 0.8 OUTLIER -65.13 -33.58 64.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 109.277 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -61.18 -38.95 88.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.326 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -71.83 -45.93 59.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.304 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -61.91 -34.27 75.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.279 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 113' ' ' VAL . . . . . 0.421 HG23 ' O ' ' A' ' 109' ' ' VAL . 15.6 t -70.88 -45.84 71.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.364 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.85 -39.61 78.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 111.006 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 2.1 mptp? -75.39 -32.53 60.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.334 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 116' ' ' ALA . . . . . 0.42 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -56.66 -57.07 13.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.301 179.918 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -65.79 77.71 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 118' ' ' ALA . . . . . 0.42 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -81.32 -36.42 29.78 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.543 1.152 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 1.8 p-10 -58.8 -29.56 66.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 0.0 109.302 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 80.99 110.99 0.32 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.447 1.092 . . . . 0.0 111.03 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 121' ' ' ASP . . . . . 0.41 ' OD1' ' N ' ' A' ' 122' ' ' GLY . 28.7 p-10 -176.91 -44.66 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.464 0.743 . . . . 0.0 109.314 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 122' ' ' GLY . . . . . 0.41 ' N ' ' OD1' ' A' ' 121' ' ' ASP . . . 98.26 35.02 5.15 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.501 1.125 . . . . 0.0 110.963 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 78.3 m-85 -153.69 168.53 25.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.45 0.736 . . . . 0.0 110.926 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 124' ' ' ILE . . . . . 0.446 ' CG2' ' N ' ' A' ' 125' ' ' THR . 1.0 OUTLIER -151.62 163.32 2.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 0.0 109.285 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 125' ' ' THR . . . . . 0.446 ' N ' ' CG2' ' A' ' 124' ' ' ILE . 8.0 p -124.39 -173.05 2.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.412 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 126' ' ' LEU . . . . . 0.502 HD11 ' CA ' ' A' ' 90' ' ' GLY . 0.5 OUTLIER -75.18 -54.51 6.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -55.67 -39.92 71.6 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.442 1.089 . . . . 0.0 110.267 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 70.3 tt0 -69.88 -43.18 72.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 129' ' ' PHE . . . . . 0.597 ' CD1' ' CE1' ' A' ' 81' ' ' TYR . 41.3 t80 -60.18 -32.41 71.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 0.0 111.031 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 1.6 tp -74.11 -59.49 2.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -51.82 -30.72 24.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 110.244 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 36.9 t80 -71.88 -29.87 64.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 110.948 -179.908 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 15.4 p -64.18 -29.84 70.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.968 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.458 1.099 . . . . 0.0 109.28 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.542 0.21 . . . . 0.0 111.012 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -64.54 -57.53 8.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -64.54 -30.02 71.05 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 110.238 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -53.07 -39.43 63.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.7 mp -68.13 -55.92 10.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.557 ' CD1' ' C ' ' A' ' 6' ' ' PHE . 0.7 OUTLIER -45.97 -37.98 7.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.995 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.426 ' O ' ' N ' ' A' ' 10' ' ' ASP . 2.8 tmtm? -75.89 -50.82 13.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.276 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 -47.89 -41.94 25.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.369 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.569 HG13 ' CD2' ' A' ' 25' ' ' PHE . 2.6 mm -66.44 -31.15 52.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.426 ' N ' ' O ' ' A' ' 7' ' ' LYS . 0.6 OUTLIER -77.78 54.92 1.31 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.299 -179.954 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.407 ' O ' ' C ' ' A' ' 12' ' ' ASN . 67.6 t -43.35 -57.76 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.334 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ASN . . . . . 0.407 ' C ' ' O ' ' A' ' 11' ' ' VAL . 0.6 OUTLIER -39.9 -40.41 0.99 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.279 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 85.33 82.82 1.06 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.428 1.08 . . . . 0.0 111.02 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.4 ' OD1' ' OD1' ' A' ' 12' ' ' ASN . 0.0 OUTLIER -137.31 -48.01 0.58 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 0.777 . . . . 0.0 109.282 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 107.99 31.34 3.63 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.465 1.103 . . . . 0.0 111.041 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.518 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -145.29 167.11 23.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 0.767 . . . . 0.0 109.313 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.476 ' CG2' ' CE2' ' A' ' 6' ' ' PHE . 2.6 t -124.42 165.49 21.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' SER . . . . . 0.911 ' O ' HG12 ' A' ' 22' ' ' VAL . 2.2 p -130.91 169.2 16.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.008 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.406 ' O ' ' HB3' ' A' ' 23' ' ' LYS . 2.7 t80 -55.62 -46.27 77.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.45 1.094 . . . . 0.0 111.009 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.428 ' HG3' ' N ' ' A' ' 21' ' ' GLU . 1.7 pt-20 -74.07 -30.36 62.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 110.3 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.428 ' N ' ' HG3' ' A' ' 20' ' ' GLU . 1.4 tt0 -72.39 -53.04 13.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.29 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.954 HG22 HD11 ' A' ' 38' ' ' LEU . 5.2 p -58.06 -42.17 82.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 109.367 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.467 ' HA ' HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -67.99 -32.67 73.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.541 1.151 . . . . 0.0 109.295 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.455 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -73.38 -30.11 63.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.555 1.159 . . . . 0.0 109.315 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.569 ' CD2' HG13 ' A' ' 9' ' ' ILE . 4.3 t80 -69.44 -57.25 5.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 111.006 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' VAL . . . . . 0.482 HG11 HD13 ' A' ' 38' ' ' LEU . 11.3 p -62.59 -35.26 69.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.48 -40.81 62.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 110.034 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.83 -34.37 0.93 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.43 1.081 . . . . 0.0 109.342 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.8 tttt -74.73 -71.39 0.35 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.359 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 8.9 mmt85 -144.54 -173.22 3.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.108 . . . . 0.0 110.248 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.92 57.43 1.48 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 109.334 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.488 ' O ' HD12 ' A' ' 32' ' ' ILE . 1.3 pp -91.1 55.27 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 53.0 51.92 14.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.402 ' O ' ' C ' ' A' ' 35' ' ' GLU . 1.2 t-20 -75.16 -42.01 56.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.256 -179.917 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.499 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 1.6 tm-20 -38.97 -33.95 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.147 . . . . 0.0 110.33 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -66.54 -61.2 2.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.097 . . . . 0.0 110.281 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 40' ' ' LEU . 0.8 OUTLIER -64.22 -60.49 3.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.954 HD11 HG22 ' A' ' 22' ' ' VAL . 4.2 tt -40.7 -55.67 2.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.499 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 18.1 tm0? -54.98 -40.96 70.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.545 1.153 . . . . 0.0 110.257 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 37' ' ' LEU . 0.3 OUTLIER -61.03 -60.92 3.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 109.33 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 4.9 mt -51.95 -60.63 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.128 . . . . 0.0 109.267 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.486 ' CE1' ' OD2' ' A' ' 46' ' ' ASP . 32.0 t80 -40.06 -56.45 1.86 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 0.0 111.01 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -53.17 -48.68 67.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 9.1 t -53.05 -52.11 59.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 110.024 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.446 ' O ' ' N ' ' A' ' 47' ' ' ALA . 78.9 mt -64.89 -60.04 3.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 0.0 109.321 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 46' ' ' ASP . . . . . 0.486 ' OD2' ' CE1' ' A' ' 42' ' ' PHE . 0.8 OUTLIER -48.53 94.48 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -80.37 -42.08 23.49 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -74.18 -40.33 62.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 87.57 29.69 20.81 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.515 1.134 . . . . 0.0 111.019 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 4.7 p30 -66.58 -10.53 46.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 0.759 . . . . 0.0 109.331 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 79.23 -4.51 62.57 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.5 1.125 . . . . 0.0 111.061 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' GLU . . . . . 0.403 ' CB ' ' O ' ' A' ' 17' ' ' VAL . 1.8 mp0 -131.05 169.85 15.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 0.804 . . . . 0.0 110.28 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.518 ' O ' ' HB1' ' A' ' 16' ' ' ALA . 0.7 OUTLIER -143.21 -173.69 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.107 . . . . 0.0 109.272 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 14.3 p30 -130.02 177.98 6.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.317 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.449 ' HA ' ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -55.16 -30.0 58.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.238 -179.935 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 43.3 t-20 -70.98 -60.57 2.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -58.85 -32.46 69.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 110.364 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.408 ' HB2' HD12 ' A' ' 53' ' ' ILE . 57.4 t80 -71.52 -37.14 71.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 110.955 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -65.71 -47.39 75.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.581 1.175 . . . . 0.0 109.314 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.53 -38.48 77.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -60.81 -52.27 65.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 111.022 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 61.2 t80 -53.67 -56.14 19.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.471 1.107 . . . . 0.0 110.945 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 117.79 84.59 1.01 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.467 1.104 . . . . 0.0 111.032 -179.907 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 16.7 m -44.17 -53.49 6.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 0.753 . . . . 0.0 109.988 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 2.6 pt -46.7 -51.53 4.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 7.1 pt20 -175.5 -48.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 0.0 110.284 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 112.4 -61.78 0.31 Allowed Glycine 0 CA--C 1.529 0.908 0 O-C-N 124.524 1.14 . . . . 0.0 110.991 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -148.9 158.79 44.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.387 0.698 . . . . 0.0 110.25 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 27.9 p-10 -91.34 92.12 8.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.109 . . . . 0.0 109.325 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 7.6 tp -166.76 -44.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 109.333 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.443 ' O ' ' N ' ' A' ' 74' ' ' LYS . 25.3 p -65.56 -38.03 88.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 110.007 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 72' ' ' ASP . . . . . 0.453 ' HA ' ' CG1' ' A' ' 75' ' ' ILE . 2.3 p-10 -49.1 -31.6 8.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.35 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 73.8 m-20 -75.22 -34.78 61.49 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 74' ' ' LYS . . . . . 0.443 ' N ' ' O ' ' A' ' 71' ' ' SER . 0.0 OUTLIER -71.69 -53.09 14.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.25 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.725 ' O ' HG23 ' A' ' 79' ' ' VAL . 2.7 pt -63.32 -29.84 48.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.25 -179.904 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -62.58 -58.03 13.97 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.505 1.128 . . . . 0.0 111.012 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.87 ' O ' HD13 ' A' ' 77' ' ' LEU . 1.2 tm? -61.39 -33.9 74.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.319 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 12.0 tmtt? -61.67 -54.29 44.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.339 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 79' ' ' VAL . . . . . 0.725 HG23 ' O ' ' A' ' 75' ' ' ILE . 79.3 t -53.22 -59.1 1.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.346 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -43.66 -59.71 2.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.412 ' CE1' HD11 ' A' ' 77' ' ' LEU . 0.3 OUTLIER -45.42 -45.15 12.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.158 . . . . 0.0 111.093 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.472 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -64.22 -37.26 86.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.272 179.965 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.89 -49.21 77.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.576 1.173 . . . . 0.0 109.296 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 84' ' ' MET . . . . . 0.402 ' HG2' ' CE1' ' A' ' 100' ' ' PHE . 0.0 OUTLIER -53.39 -50.59 64.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 111.016 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -58.26 93.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.252 -179.945 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 7.4 p -82.26 -10.34 12.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -74.41 -33.89 63.12 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 78.28 72.07 1.18 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.575 1.172 . . . . 0.0 110.998 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -136.45 -47.19 0.62 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.514 0.773 . . . . 0.0 109.258 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 104.59 22.26 8.66 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.443 1.089 . . . . 0.0 110.995 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.413 ' O ' HD12 ' A' ' 92' ' ' LEU . 3.4 pttt -140.33 173.63 11.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 0.768 . . . . 0.0 109.274 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 92' ' ' LEU . . . . . 0.413 HD12 ' O ' ' A' ' 91' ' ' LYS . 0.3 OUTLIER -154.48 167.74 29.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 109.228 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.6 p -126.91 174.52 8.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 110.357 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.91 -31.09 71.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.577 1.173 . . . . 0.0 109.281 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -74.09 -38.44 63.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 110.341 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 39.3 tt0 -74.84 -44.92 46.55 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.399 1.062 . . . . 0.0 110.377 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 97' ' ' VAL . . . . . 0.421 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.4 OUTLIER -61.58 -44.48 98.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.606 1.191 . . . . 0.0 109.284 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 98' ' ' THR . . . . . 0.482 ' O ' ' CG ' ' A' ' 102' ' ' LYS . 6.5 t -73.13 -29.96 63.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.387 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 3.7 m -69.62 -40.25 76.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.041 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.402 ' CE1' ' HG2' ' A' ' 84' ' ' MET . 4.8 m-85 -75.2 -46.89 31.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.551 1.157 . . . . 0.0 111.003 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.481 ' CE2' HG21 ' A' ' 109' ' ' VAL . 6.2 m-85 -68.15 -29.92 68.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.14 . . . . 0.0 110.968 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 102' ' ' LYS . . . . . 0.482 ' CG ' ' O ' ' A' ' 98' ' ' THR . 0.1 OUTLIER -42.75 -37.97 1.94 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.098 . . . . 0.0 109.328 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.46 -40.82 8.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 109.322 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -81.7 -51.14 8.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.13 . . . . 0.0 109.553 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 95.42 11.66 55.38 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.49 1.119 . . . . 0.0 111.021 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 108' ' ' LYS . 42.3 pt -68.58 74.66 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 0.761 . . . . 0.0 109.32 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.747 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.0 OUTLIER -39.26 -28.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.115 . . . . 0.0 110.314 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 106' ' ' ILE . 0.0 OUTLIER -48.85 -54.5 15.0 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.832 ' O ' HG23 ' A' ' 113' ' ' VAL . 0.5 OUTLIER -47.33 -30.31 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 -179.952 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.747 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -64.45 -42.5 95.93 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.445 1.091 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.419 ' N ' ' O ' ' A' ' 108' ' ' LYS . 0.4 OUTLIER -68.08 -46.45 70.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.105 . . . . 0.0 110.247 -179.976 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 61.9 mt-30 -63.6 -29.78 70.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 110.259 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 113' ' ' VAL . . . . . 0.832 HG23 ' O ' ' A' ' 109' ' ' VAL . 32.0 t -72.15 -45.1 63.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.418 1.074 . . . . 0.0 109.249 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 12.4 mtp -61.26 -40.65 94.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 111.024 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.33 -30.19 60.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 116' ' ' ALA . . . . . 0.494 ' HB2' ' CZ ' ' A' ' 132' ' ' PHE . . . -58.6 -50.23 74.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.272 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -79.94 84.0 5.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.279 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -95.43 -43.24 8.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.342 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 2.1 p30 -53.41 -36.96 62.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 0.0 109.268 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 87.74 107.74 0.95 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 110.954 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -157.56 -47.93 0.07 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 0.746 . . . . 0.0 109.272 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 121.84 -32.8 4.48 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.564 1.165 . . . . 0.0 110.995 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 29.9 p90 -127.14 156.39 41.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.45 0.735 . . . . 0.0 110.987 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 1.9 pt -121.75 -176.51 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 109.318 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 10.9 p -141.49 -172.59 3.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.1 . . . . 0.0 110.427 179.926 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 1.4 mt -74.77 -41.38 60.15 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -67.51 -49.95 61.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.274 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 72.4 tt0 -58.9 -36.59 74.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 110.256 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 129' ' ' PHE . . . . . 0.404 ' CD1' ' C ' ' A' ' 129' ' ' PHE . 6.3 t80 -71.03 -37.93 72.59 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 110.966 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.51 -44.33 96.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.353 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -72.28 -32.07 66.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 110.262 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 132' ' ' PHE . . . . . 0.494 ' CZ ' ' HB2' ' A' ' 116' ' ' ALA . 4.1 t80 -67.77 -35.07 78.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -50.29 -29.78 10.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 110.006 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 2.0 tt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 179.963 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.468 0.175 . . . . 0.0 110.985 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -75.25 -52.96 9.61 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.5 ' OE2' ' HB2' ' A' ' 59' ' ' ALA . 1.5 mt-10 -66.26 -28.74 68.95 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.477 1.111 . . . . 0.0 110.331 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 3' ' ' GLU . . . -39.55 -30.69 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.299 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.446 ' O ' ' N ' ' A' ' 8' ' ' GLU . 0.0 OUTLIER -61.38 -58.12 9.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.399 1.062 . . . . 0.0 109.301 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.574 ' CE2' ' HB ' ' A' ' 17' ' ' VAL . 0.7 OUTLIER -41.32 -45.12 2.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 110.986 179.956 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.62 -34.96 60.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 0.0 109.248 -179.92 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 5' ' ' LEU . 7.1 tt0 -50.19 -52.07 38.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.459 1.099 . . . . 0.0 110.283 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.556 ' HB ' ' CE2' ' A' ' 25' ' ' PHE . 0.6 OUTLIER -63.33 -29.4 47.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.238 -179.922 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.412 ' CG ' ' O ' ' A' ' 10' ' ' ASP . 17.3 t70 -78.12 55.99 1.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.422 HG23 ' O ' ' A' ' 8' ' ' GLU . 4.9 t -62.53 -31.49 52.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 3.5 p-10 -44.4 -27.13 0.41 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.562 1.164 . . . . 0.0 109.306 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.419 ' N ' ' C ' ' A' ' 11' ' ' VAL . . . 79.95 115.37 0.28 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.523 1.14 . . . . 0.0 110.968 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 48.8 t0 -179.21 -39.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 0.782 . . . . 0.0 109.279 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 90.46 -11.0 72.74 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.524 1.14 . . . . 0.0 110.923 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -119.91 161.87 20.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 0.756 . . . . 0.0 109.314 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.649 HG22 ' HB2' ' A' ' 21' ' ' GLU . 1.3 p -120.89 -172.63 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' SER . . . . . 0.645 ' H ' HG22 ' A' ' 17' ' ' VAL . 27.7 p -149.83 -172.36 4.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 110.006 179.912 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.523 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 20.6 p90 -73.2 -35.1 66.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 111.014 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.523 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 3.6 tt0 -76.39 -42.3 44.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.649 ' HB2' HG22 ' A' ' 17' ' ' VAL . 47.7 mt-10 -68.72 -44.7 73.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.096 . . . . 0.0 110.218 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.52 HG13 ' N ' ' A' ' 23' ' ' LYS . 9.4 p -62.44 -52.1 64.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 0.0 109.318 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.885 ' HA ' HD13 ' A' ' 38' ' ' LEU . 36.4 pttt -60.96 -30.31 70.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 109.317 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -72.82 -40.86 65.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.325 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.556 ' CE2' ' HB ' ' A' ' 9' ' ' ILE . 0.6 OUTLIER -59.41 -50.41 74.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.998 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 26' ' ' VAL . . . . . 0.929 HG11 HD12 ' A' ' 38' ' ' LEU . 4.2 p -70.64 -33.47 53.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.449 ' C ' ' N ' ' A' ' 29' ' ' LYS . 30.3 t -63.72 -42.74 97.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.559 1.162 . . . . 0.0 109.987 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 27' ' ' SER . 0.1 OUTLIER -40.17 -29.94 0.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.414 1.071 . . . . 0.0 109.288 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.449 ' N ' ' C ' ' A' ' 27' ' ' SER . 0.6 OUTLIER -76.21 -71.32 0.39 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.232 -179.942 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 1.6 mtt-85 -138.83 -174.18 3.77 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 110.286 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -135.91 67.19 1.48 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.097 . . . . 0.0 109.276 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -98.2 44.67 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.271 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 59.07 38.17 24.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.403 ' O ' ' C ' ' A' ' 35' ' ' GLU . 2.6 p30 -64.51 -41.74 96.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 109.34 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' A' ' 34' ' ' ASN . 2.0 tm-20 -38.83 -42.77 0.86 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.285 179.927 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 7.7 tt0 -68.35 -62.11 1.54 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 110.31 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -49.16 -60.43 2.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.399 1.062 . . . . 0.0 109.27 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.929 HD12 HG11 ' A' ' 26' ' ' VAL . 0.7 OUTLIER -49.2 -41.57 37.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.321 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 17.3 mt-30 -59.8 -34.14 72.65 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.156 . . . . 0.0 110.245 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.27 -61.03 1.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.872 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.579 HG23 ' H ' ' A' ' 42' ' ' PHE . 12.6 tt -56.5 -60.49 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.579 ' H ' HG23 ' A' ' 41' ' ' ILE . 35.4 t80 -42.94 -58.21 2.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 110.982 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 22.9 ttpp -55.02 -43.11 73.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -54.67 -60.27 3.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.002 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.402 HD13 ' HA ' ' A' ' 61' ' ' PHE . 2.4 mp -58.52 -48.6 85.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 109.28 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 5.6 t0 -82.91 87.45 6.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.309 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -105.06 -20.51 13.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.235 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' ASP . . . . . 0.403 ' OD1' ' C ' ' A' ' 48' ' ' ASP . 0.6 OUTLIER -60.18 -20.02 56.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 82.78 49.5 5.07 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.546 1.154 . . . . 0.0 110.972 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -101.49 -37.57 8.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.465 0.744 . . . . 0.0 109.308 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 81.19 -7.75 59.59 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.491 1.119 . . . . 0.0 111.035 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 23.5 mt-10 -129.41 172.36 11.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 0.788 . . . . 0.0 110.29 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.477 HG22 ' HB3' ' A' ' 57' ' ' GLU . 0.5 OUTLIER -147.02 177.58 1.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.295 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 54' ' ' ASP . . . . . 0.473 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 2.4 p30 -130.07 -175.55 3.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 59.4 mt-30 -53.01 -52.62 57.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.128 . . . . 0.0 110.336 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 21.4 t30 -66.55 -59.5 3.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 109.227 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.477 ' HB3' HG22 ' A' ' 53' ' ' ILE . 1.5 tt0 -49.6 -30.16 8.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.158 . . . . 0.0 110.346 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.473 ' CB ' ' O ' ' A' ' 54' ' ' ASP . 14.7 t80 -73.91 -45.65 49.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.115 . . . . 0.0 111.036 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.5 ' HB2' ' OE2' ' A' ' 3' ' ' GLU . . . -56.86 -43.93 81.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.454 1.096 . . . . 0.0 109.314 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 10.7 mttt -70.49 -44.87 66.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 1.145 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.402 ' HA ' HD13 ' A' ' 45' ' ' ILE . 0.1 OUTLIER -54.47 -35.23 62.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 0.0 110.947 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 62' ' ' TYR . . . . . 0.41 ' O ' ' C ' ' A' ' 63' ' ' GLY . 5.0 t80 -41.04 -59.43 1.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.996 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 63' ' ' GLY . . . . . 0.433 ' O ' ' N ' ' A' ' 65' ' ' ILE . . . 36.43 81.15 0.02 OUTLIER Glycine 0 CA--C 1.529 0.906 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 80.7 p -67.2 70.67 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.438 0.728 . . . . 0.0 110.045 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.433 ' N ' ' O ' ' A' ' 63' ' ' GLY . 1.0 OUTLIER -162.29 75.51 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.297 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -91.9 -8.75 45.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.342 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 71.01 -105.13 1.55 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.53 1.144 . . . . 0.0 110.993 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 1.3 pt20 -123.23 -174.27 2.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 0.789 . . . . 0.0 110.311 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -62.2 -163.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -102.82 97.38 7.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 13.7 p -62.0 -30.2 70.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.991 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -51.57 -29.55 17.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 109.261 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 8.9 t0 -66.78 -39.39 87.8 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.15 -40.19 59.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.424 1.078 . . . . 0.0 109.346 179.905 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.536 ' O ' HG23 ' A' ' 79' ' ' VAL . 23.0 mt -65.95 -31.97 56.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.407 1.067 . . . . 0.0 109.215 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -70.79 -54.14 10.34 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.556 1.16 . . . . 0.0 110.975 -179.901 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.8 tp -59.96 -30.99 69.47 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.462 0.743 . . . . 0.0 109.297 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.47 ' HE2' HD12 ' A' ' 130' ' ' LEU . 7.8 mtmt -73.01 -39.15 66.27 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.108 . . . . 0.0 109.357 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 79' ' ' VAL . . . . . 0.536 HG23 ' O ' ' A' ' 75' ' ' ILE . 2.9 t -60.52 -45.47 96.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.545 1.153 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 80' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 83' ' ' LEU . 0.1 OUTLIER -63.53 -55.94 19.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.291 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.553 ' CE1' ' CE1' ' A' ' 129' ' ' PHE . 0.3 OUTLIER -43.99 -45.57 7.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 111.005 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.48 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -73.32 -30.15 63.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.405 1.066 . . . . 0.0 109.29 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 80' ' ' LEU . 1.0 OUTLIER -64.37 -31.67 72.97 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.325 179.947 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 33.6 mtt -69.8 -47.3 63.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 1.16 . . . . 0.0 110.966 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.8 t0 -80.79 91.7 5.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.102 . . . . 0.0 109.317 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.466 ' O ' HG22 ' A' ' 86' ' ' VAL . 14.8 p -105.19 13.23 7.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 109.354 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -91.54 -36.01 13.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 100.11 58.47 0.87 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.478 1.111 . . . . 0.0 111.051 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 37.9 t0 -107.46 -57.46 2.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.534 0.785 . . . . 0.0 109.233 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 90' ' ' GLY . . . . . 0.433 ' O ' HD23 ' A' ' 126' ' ' LEU . . . 113.38 -31.49 6.64 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.493 1.121 . . . . 0.0 110.943 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.636 ' C ' HD22 ' A' ' 92' ' ' LEU . 1.7 pttt -119.92 157.71 28.2 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.47 0.747 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 92' ' ' LEU . . . . . 0.636 HD22 ' C ' ' A' ' 91' ' ' LYS . 4.3 mm? -124.46 165.76 17.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 0.0 109.318 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 79.0 p -126.7 179.49 5.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 110.41 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 94' ' ' LYS . . . . . 0.415 ' O ' ' HB ' ' A' ' 98' ' ' THR . 10.1 tmtt? -75.1 -35.93 61.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -73.42 -38.21 65.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 110.243 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.429 ' CD ' ' CD1' ' A' ' 92' ' ' LEU . 85.3 tt0 -72.22 -50.98 23.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.348 179.907 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 97' ' ' VAL . . . . . 0.447 ' CG1' ' N ' ' A' ' 98' ' ' THR . 3.6 p -56.49 -47.84 81.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 98' ' ' THR . . . . . 0.447 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 3.7 t -69.22 -30.05 68.13 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 1.115 . . . . 0.0 110.453 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.22 -45.09 93.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.961 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.7 -40.16 56.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.975 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.856 ' CE2' HG21 ' A' ' 109' ' ' VAL . 1.1 m-85 -63.18 -31.52 72.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.554 1.159 . . . . 0.0 110.974 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 3.0 ttpp -47.0 -42.7 18.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.335 179.921 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -53.86 -34.52 59.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 104' ' ' HIS . . . . . 0.434 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.2 OUTLIER -74.18 -57.5 3.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 109.567 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.41 -35.46 2.41 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.415 1.072 . . . . 0.0 111.028 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.684 ' O ' HG12 ' A' ' 109' ' ' VAL . 12.0 tt -68.17 77.33 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.562 0.801 . . . . 0.0 109.229 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -71.29 -31.42 67.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.241 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 111' ' ' GLU . 13.1 pttt -44.41 -29.96 0.77 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 109.311 -179.95 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.856 HG21 ' CE2' ' A' ' 101' ' ' PHE . 12.4 p -48.43 -34.39 5.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.4 ' HB1' ' HE2' ' A' ' 94' ' ' LYS . . . -63.6 -36.35 83.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.448 ' N ' ' O ' ' A' ' 108' ' ' LYS . 11.4 tp10 -73.78 -35.27 64.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 110.24 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -66.12 -52.98 43.47 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 110.337 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 8.4 p -66.08 -34.48 70.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.44 1.087 . . . . 0.0 109.37 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 21.6 ttm -62.65 -41.16 98.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.507 1.13 . . . . 0.0 111.033 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 8.6 mttt -74.9 -32.15 61.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.319 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.8 -46.49 81.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.364 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 117' ' ' ASP . . . . . 0.405 ' C ' ' N ' ' A' ' 119' ' ' ASN . 21.5 t70 -42.84 -67.72 0.25 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 43.85 29.14 0.28 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 109.346 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 119' ' ' ASN . . . . . 0.405 ' N ' ' C ' ' A' ' 117' ' ' ASP . 24.0 m120 -108.68 -40.93 4.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 102.31 72.76 0.95 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.55 1.156 . . . . 0.0 110.959 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 121' ' ' ASP . . . . . 0.408 ' N ' ' OD1' ' A' ' 121' ' ' ASP . 5.4 p-10 -172.21 -43.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 0.778 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 86.78 21.51 50.22 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.499 1.125 . . . . 0.0 111.02 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 -122.77 166.71 14.51 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 0.746 . . . . 0.0 111.018 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 3.6 tt -156.36 161.01 2.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 25.8 p -129.22 -175.93 3.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 110.441 179.933 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 126' ' ' LEU . . . . . 0.433 HD23 ' O ' ' A' ' 90' ' ' GLY . 0.6 OUTLIER -73.93 -44.99 53.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.565 1.166 . . . . 0.0 109.331 -179.989 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.35 -46.88 84.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.148 . . . . 0.0 110.292 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 44.1 tt0 -60.54 -39.24 87.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 110.324 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 129' ' ' PHE . . . . . 0.553 ' CE1' ' CE1' ' A' ' 81' ' ' TYR . 51.6 t80 -69.61 -32.24 70.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 111.041 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 130' ' ' LEU . . . . . 0.47 HD12 ' HE2' ' A' ' 78' ' ' LYS . 7.9 tt -66.15 -52.78 45.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.279 -179.923 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -65.61 -43.12 90.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 110.338 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 4.1 t80 -52.45 -55.51 21.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -50.32 -31.37 14.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.128 . . . . 0.0 110.046 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.283 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.0 mtt . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.417 0.151 . . . . 0.0 111.054 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -61.24 -32.67 72.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.574 1.171 . . . . 0.0 109.324 179.927 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -74.42 -56.12 5.21 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.524 1.14 . . . . 0.0 110.249 -179.931 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -45.61 -34.3 3.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 109.282 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -47.52 -50.26 23.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.417 1.073 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.815 ' CZ ' HG21 ' A' ' 17' ' ' VAL . 0.6 OUTLIER -57.41 -33.06 67.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 111.03 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.67 -34.56 62.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 109.363 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.6 tt0 -66.81 -59.8 3.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 110.323 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.44 ' O ' HD13 ' A' ' 9' ' ' ILE . 0.4 OUTLIER -44.68 -34.09 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 179.931 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 33.5 t0 -71.23 73.38 0.67 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 70.3 t -48.74 -42.76 13.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 109.259 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.2 m120 -44.58 -48.9 10.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 86.6 56.3 2.27 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.537 1.148 . . . . 0.0 111.024 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.424 ' OD2' ' HB3' ' A' ' 16' ' ' ALA . 3.9 p-10 -115.24 -36.4 4.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 0.762 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 103.59 18.09 15.35 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.462 1.102 . . . . 0.0 110.995 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.424 ' HB3' ' OD2' ' A' ' 14' ' ' ASP . . . -138.29 174.55 10.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 0.77 . . . . 0.0 109.285 -179.94 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.815 HG21 ' CZ ' ' A' ' 6' ' ' PHE . 5.1 m -138.16 -175.9 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 10.6 p -138.63 163.79 31.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 110.027 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.465 ' HA ' ' CE2' ' A' ' 42' ' ' PHE . 6.8 t80 -46.08 -49.09 16.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.577 1.173 . . . . 0.0 111.038 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 15.6 tt0 -65.83 -40.76 92.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.324 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -66.56 -33.33 75.44 Favored 'General case' 0 C--N 1.323 -0.543 0 O-C-N 124.5 1.125 . . . . 0.0 110.235 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.681 ' CG1' HD11 ' A' ' 38' ' ' LEU . 13.0 t -65.27 -57.61 10.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.42 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.3 OUTLIER -61.07 -29.91 70.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.506 1.129 . . . . 0.0 109.22 -179.906 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.42 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -65.43 -43.19 91.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.142 . . . . 0.0 109.304 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -64.74 -47.2 79.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 1.102 . . . . 0.0 110.997 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 2.1 t -61.93 -37.38 78.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 9.4 t -48.99 -29.63 5.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.519 1.137 . . . . 0.0 109.968 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.09 -29.61 68.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.151 . . . . 0.0 109.265 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -74.32 -79.27 0.09 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 2.2 mmt180 -121.56 -168.47 1.69 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.475 1.11 . . . . 0.0 110.297 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -154.69 47.69 0.57 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 0.0 109.295 -179.929 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.52 HG22 ' N ' ' A' ' 33' ' ' LYS . 12.6 mt -100.15 -76.12 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.563 1.164 . . . . 0.0 109.336 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.52 ' N ' HG22 ' A' ' 32' ' ' ILE . 0.0 OUTLIER -137.11 38.89 2.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.251 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.503 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 5.6 p-10 -65.63 -37.02 85.38 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.53 1.144 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.462 ' CD ' ' N ' ' A' ' 36' ' ' GLN . 1.5 pp20? -58.77 -51.9 68.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.339 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.462 ' N ' ' CD ' ' A' ' 35' ' ' GLU . 11.1 tt0 -70.73 -60.56 2.18 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.551 1.157 . . . . 0.0 110.258 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -44.8 -55.34 5.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.681 HD11 ' CG1' ' A' ' 22' ' ' VAL . 3.3 tm? -56.02 -43.25 77.59 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.39 1.056 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 19.9 tt0 -60.54 -31.57 70.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 0.0 110.268 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.427 HD22 ' HA ' ' A' ' 40' ' ' LEU . 0.2 OUTLIER -68.71 -60.83 2.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 179.959 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.466 HG23 ' N ' ' A' ' 42' ' ' PHE . 1.7 tp -54.67 -54.16 25.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.128 . . . . 0.0 109.358 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.466 ' N ' HG23 ' A' ' 41' ' ' ILE . 43.2 t80 -46.32 -59.95 2.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 111.034 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 1.6 mttm -50.6 -39.49 50.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.57 1.169 . . . . 0.0 109.358 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.21 -41.56 96.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 109.941 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.452 HD13 ' CD2' ' A' ' 61' ' ' PHE . 92.8 mt -74.47 -60.37 2.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -45.18 103.99 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -99.53 -43.17 6.62 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 109.26 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -72.3 -55.89 6.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 112.22 27.79 3.81 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.419 1.074 . . . . 0.0 111.061 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -76.76 -22.17 54.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 0.79 . . . . 0.0 109.283 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 69.9 20.34 76.02 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.474 1.109 . . . . 0.0 111.044 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -131.22 163.32 28.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 0.765 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.58 HG23 ' HB3' ' A' ' 57' ' ' GLU . 32.8 mt -141.66 152.32 19.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.559 1.162 . . . . 0.0 109.319 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -119.99 -176.02 3.1 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.407 1.067 . . . . 0.0 109.271 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 10.9 pt20 -57.64 -43.49 84.93 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.491 1.119 . . . . 0.0 110.321 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -65.9 -61.16 2.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.58 ' HB3' HG23 ' A' ' 53' ' ' ILE . 2.1 mt-10 -52.97 -33.44 51.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.158 . . . . 0.0 110.368 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 25.0 t80 -66.43 -50.52 63.11 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.443 1.089 . . . . 0.0 111.039 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -55.19 -39.2 69.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 2.3 mmtt -75.09 -30.1 60.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 179.931 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.452 ' CD2' HD13 ' A' ' 53' ' ' ILE . 12.5 t80 -61.77 -44.17 97.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.436 1.085 . . . . 0.0 111.027 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 2.3 t80 -62.85 -37.69 87.84 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 110.969 -179.928 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -50.03 -45.39 42.07 Favored Glycine 0 CA--C 1.529 0.913 0 O-C-N 124.439 1.087 . . . . 0.0 111.009 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 68.0 m -71.83 59.15 0.34 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 0.724 . . . . 0.0 110.0 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 1.4 mp -50.4 -65.13 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.55 1.157 . . . . 0.0 109.298 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -58.11 170.93 0.6 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -147.33 -133.96 2.46 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.514 1.134 . . . . 0.0 110.954 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -154.68 170.94 20.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 0.751 . . . . 0.0 110.299 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 21.5 t0 -167.57 174.29 7.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -87.14 47.24 1.47 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 60.9 p -52.56 -30.33 30.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.494 1.122 . . . . 0.0 109.966 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 30.7 m-20 -57.19 -34.92 68.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.562 1.164 . . . . 0.0 109.339 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 9.5 m-20 -75.05 -32.73 61.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.279 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 44.7 tttp -74.46 -54.59 7.26 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.378 1.049 . . . . 0.0 109.316 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -58.52 -36.84 61.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.473 1.108 . . . . 0.0 109.349 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -61.26 -55.5 28.92 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.521 1.138 . . . . 0.0 110.96 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.705 HD11 ' CE1' ' A' ' 129' ' ' PHE . 9.7 tt -63.22 -34.1 76.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 0.726 . . . . 0.0 109.341 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 12.5 tttt -59.76 -45.84 91.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 41.1 t -62.79 -53.19 50.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.58 1.175 . . . . 0.0 109.31 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -48.0 -53.6 15.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.698 ' CE1' HD12 ' A' ' 126' ' ' LEU . 1.2 t80 -59.29 -34.82 72.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.429 1.081 . . . . 0.0 111.096 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.6 tmtt? -65.49 -33.57 76.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -75.03 -35.41 61.94 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.603 1.189 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 1.5 mtm -71.19 -56.36 6.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 111.027 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 85' ' ' ASP . . . . . 0.686 ' CG ' HD21 ' A' ' 92' ' ' LEU . 3.6 m-20 -72.21 62.23 0.48 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 11.0 p -75.95 -6.96 9.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.5 p-10 -89.57 -43.26 10.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.346 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 96.64 56.49 1.16 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.541 1.15 . . . . 0.0 111.005 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -98.4 -52.18 3.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 0.78 . . . . 0.0 109.281 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 120.67 -40.01 2.27 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.534 1.146 . . . . 0.0 110.967 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.65 ' C ' HD22 ' A' ' 92' ' ' LEU . 0.0 OUTLIER -120.18 154.77 34.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 0.784 . . . . 0.0 109.301 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 92' ' ' LEU . . . . . 0.686 HD21 ' CG ' ' A' ' 85' ' ' ASP . 3.1 mm? -119.88 171.25 8.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.327 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 30.0 p -129.0 176.04 8.2 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 110.41 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 94' ' ' LYS . . . . . 0.423 ' O ' ' HB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -69.98 -38.58 76.08 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -72.42 -36.84 68.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.151 . . . . 0.0 110.319 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 40.6 tt0 -72.92 -53.34 11.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 110.354 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 97' ' ' VAL . . . . . 0.536 HG22 ' CD2' ' A' ' 101' ' ' PHE . 2.0 p -54.66 -47.03 73.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.305 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 98' ' ' THR . . . . . 0.476 ' O ' ' CB ' ' A' ' 102' ' ' LYS . 3.2 t -70.59 -30.06 66.64 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 110.397 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.8 m -66.77 -43.23 84.6 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 109.97 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -75.17 -52.73 10.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 111.037 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.568 ' CD2' ' CG1' ' A' ' 109' ' ' VAL . 4.4 m-85 -56.79 -50.46 72.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 111.058 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 102' ' ' LYS . . . . . 0.476 ' CB ' ' O ' ' A' ' 98' ' ' THR . 7.2 tmtm? -46.28 -36.34 6.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 22.4 tttt -52.35 -38.02 57.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.157 . . . . 0.0 109.284 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 104' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.5 OUTLIER -82.82 -49.81 9.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.127 . . . . 0.0 109.608 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 135.93 -18.36 3.8 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.543 1.152 . . . . 0.0 111.007 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.538 ' O ' HG12 ' A' ' 109' ' ' VAL . 1.2 tp -72.15 73.03 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.443 0.731 . . . . 0.0 109.263 -179.935 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.723 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 8.4 pt-20 -75.03 -29.82 60.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.443 1.089 . . . . 0.0 110.269 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.6 OUTLIER -45.08 -57.48 3.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.601 1.188 . . . . 0.0 109.304 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.701 ' O ' HG23 ' A' ' 113' ' ' VAL . 2.6 p -45.32 -33.18 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.425 1.078 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.723 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -65.54 -44.71 86.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.154 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 108' ' ' LYS . 1.1 tp10 -66.85 -41.05 87.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 110.272 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -66.47 -39.45 88.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.538 1.148 . . . . 0.0 110.32 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 113' ' ' VAL . . . . . 0.701 HG23 ' O ' ' A' ' 109' ' ' VAL . 53.4 t -70.27 -34.51 58.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -67.1 -40.55 86.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 110.959 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -30.24 60.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.296 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 116' ' ' ALA . . . . . 0.422 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -61.67 -51.64 67.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.248 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 20.8 t70 -69.21 69.24 0.21 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.283 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 118' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -108.95 27.88 9.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.097 . . . . 0.0 109.323 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 3.4 p-10 -98.24 -22.23 16.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 95.86 83.86 1.67 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.524 1.14 . . . . 0.0 110.95 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -158.05 -49.35 0.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.522 0.778 . . . . 0.0 109.298 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 122' ' ' GLY . . . . . 0.453 ' C ' ' CD1' ' A' ' 123' ' ' TYR . . . 104.43 -24.62 28.34 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.49 1.118 . . . . 0.0 111.062 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.453 ' CD1' ' C ' ' A' ' 122' ' ' GLY . 1.1 m-85 -125.62 -179.37 4.61 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 0.75 . . . . 0.0 110.978 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 14.1 tt -155.4 166.32 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 109.262 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 18.3 p -119.85 169.94 9.69 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.377 1.048 . . . . 0.0 110.374 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 126' ' ' LEU . . . . . 0.706 HD23 ' O ' ' A' ' 126' ' ' LEU . 2.6 tt -60.71 -50.56 73.01 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.432 1.083 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -57.75 -51.12 70.88 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.501 1.126 . . . . 0.0 110.327 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 73.3 tt0 -57.67 -41.77 82.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.323 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 129' ' ' PHE . . . . . 0.705 ' CE1' HD11 ' A' ' 77' ' ' LEU . 2.4 t80 -59.55 -52.47 65.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 111.001 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 130' ' ' LEU . . . . . 0.726 ' C ' HD13 ' A' ' 130' ' ' LEU . 1.5 tm? -53.33 -60.18 3.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 109.313 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 131' ' ' GLU . . . . . 0.538 ' N ' HD13 ' A' ' 130' ' ' LEU . 2.6 tt0 -53.41 -31.88 47.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -74.67 -38.55 62.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.973 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 21.3 t -49.01 -30.95 6.71 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.029 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 5.2 tp . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.362 179.924 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.358 0 CA-C-O 120.502 0.191 . . . . 0.0 111.01 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.409 ' C ' ' N ' ' A' ' 4' ' ' ALA . . . -73.41 -52.06 15.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.221 -179.907 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 13.3 pt-20 -41.26 -29.81 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.087 . . . . 0.0 110.252 -179.93 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.409 ' N ' ' C ' ' A' ' 2' ' ' ALA . . . -48.05 -41.04 24.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 6.9 mp -46.01 -59.76 2.66 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.555 1.159 . . . . 0.0 109.309 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.96 ' CZ ' HG21 ' A' ' 17' ' ' VAL . 4.0 t80 -52.38 -30.48 29.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.1 -35.62 64.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.431 1.082 . . . . 0.0 109.341 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 12.2 tt0 -65.44 -50.54 65.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -45.26 -36.03 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 109.276 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.411 ' O ' ' N ' ' A' ' 13' ' ' GLY . 0.5 OUTLIER -70.17 75.0 0.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.274 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 69.1 t -49.46 -49.54 18.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.348 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 5.8 p30 -54.96 -26.31 35.54 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.411 ' N ' ' O ' ' A' ' 10' ' ' ASP . . . 65.64 60.15 6.9 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.476 ' OD1' ' HB3' ' A' ' 16' ' ' ALA . 0.6 OUTLIER -103.79 -38.09 7.19 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.479 0.752 . . . . 0.0 109.25 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 101.63 35.31 4.11 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.465 1.103 . . . . 0.0 111.068 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.476 ' HB3' ' OD1' ' A' ' 14' ' ' ASP . . . -156.53 159.13 38.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 0.791 . . . . 0.0 109.352 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.96 HG21 ' CZ ' ' A' ' 6' ' ' PHE . 2.0 t -121.53 155.66 25.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.554 1.159 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 14.7 p -119.9 175.76 5.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 0.0 110.035 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.593 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 7.2 p90 -58.38 -43.76 88.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.981 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.593 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 1.5 tt0 -73.5 -34.98 65.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.323 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -68.85 -44.2 73.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 0.0 110.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.988 ' CG1' HD11 ' A' ' 38' ' ' LEU . 3.9 p -65.85 -37.15 79.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.415 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -70.14 -33.08 71.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.581 1.176 . . . . 0.0 109.235 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.415 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -68.48 -40.53 80.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -67.27 -51.7 49.7 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.593 1.183 . . . . 0.0 111.06 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' VAL . . . . . 0.428 ' CG1' ' HB2' ' A' ' 34' ' ' ASN . 0.7 OUTLIER -60.36 -44.68 96.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.574 1.171 . . . . 0.0 109.283 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.417 ' N ' ' CG1' ' A' ' 26' ' ' VAL . 41.8 t -48.53 -34.72 11.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.555 1.159 . . . . 0.0 110.024 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.6 tttt -43.61 -29.41 0.49 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.405 ' N ' ' C ' ' A' ' 27' ' ' SER . 6.6 tptt -74.73 -79.43 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 0.0 109.334 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 23.3 mtp180 -135.22 -175.84 4.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 110.321 179.935 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.73 57.59 1.5 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -93.75 -37.14 7.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 109.301 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 174.97 41.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.502 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 2.1 p-10 -70.88 -29.02 64.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -56.3 -60.24 3.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 110.291 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 13.5 tt0 -64.92 -61.41 2.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -41.75 -56.85 2.52 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.988 HD11 ' CG1' ' A' ' 22' ' ' VAL . 3.4 tm? -52.04 -45.83 64.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.96 -36.22 74.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 110.262 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -65.81 -62.33 1.57 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.137 . . . . 0.0 109.302 -179.93 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.407 HG22 ' HA ' ' A' ' 38' ' ' LEU . 5.2 tp -49.19 -51.69 12.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.229 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.447 ' CE2' ' HA ' ' A' ' 19' ' ' TYR . 8.1 t80 -50.91 -56.92 10.0 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.431 1.082 . . . . 0.0 111.019 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -52.13 -30.23 25.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 0.0 109.331 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.66 -61.88 1.68 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 110.012 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.862 HD12 ' N ' ' A' ' 46' ' ' ASP . 2.9 pp -57.32 -47.55 84.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 0.0 109.267 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 46' ' ' ASP . . . . . 0.862 ' N ' HD12 ' A' ' 45' ' ' ILE . 0.7 OUTLIER -69.63 92.84 0.67 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.314 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.02 -33.54 59.67 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -75.05 -46.07 37.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 89.2 39.91 6.28 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.481 1.113 . . . . 0.0 111.04 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 50' ' ' ASN . . . . . 0.438 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 4.7 p-10 -80.83 -12.77 59.38 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.466 0.745 . . . . 0.0 109.317 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 79.94 -1.34 79.74 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.558 1.161 . . . . 0.0 111.067 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' GLU . . . . . 0.444 ' O ' HG23 ' A' ' 53' ' ' ILE . 2.1 mt-10 -128.89 170.19 13.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 0.781 . . . . 0.0 110.309 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.54 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.3 OUTLIER -156.66 176.53 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.277 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -119.87 -177.92 3.52 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.433 1.083 . . . . 0.0 109.259 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 13.8 pt20 -60.58 -31.4 70.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.148 . . . . 0.0 110.329 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -68.4 -60.22 2.6 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.54 ' CD ' HG22 ' A' ' 53' ' ' ILE . 41.3 mt-10 -56.42 -31.07 63.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.359 179.926 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.774 ' CD1' ' CE1' ' A' ' 6' ' ' PHE . 3.4 t80 -68.41 -50.05 55.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -56.02 -47.31 78.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.331 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 10.1 mttp -66.79 -37.67 85.03 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.525 1.141 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -60.82 -37.12 80.92 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.5 1.125 . . . . 0.0 110.935 -179.938 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 9.7 t80 -40.86 -31.02 0.14 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.954 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 174.99 83.59 0.06 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.462 1.102 . . . . 0.0 111.049 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 34.9 p -137.33 46.11 2.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 0.777 . . . . 0.0 109.969 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.763 HG23 ' O ' ' A' ' 65' ' ' ILE . 0.0 OUTLIER -159.64 74.91 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 109.267 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -95.85 86.58 4.39 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.476 1.11 . . . . 0.0 110.292 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -125.67 -143.91 6.1 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.471 1.107 . . . . 0.0 110.972 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -150.43 175.54 11.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 0.753 . . . . 0.0 110.308 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -74.25 176.53 6.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 2.0 tp -81.52 62.58 5.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 109.321 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.49 -38.53 62.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.092 . . . . 0.0 109.974 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -50.34 -29.84 10.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 15.8 t70 -64.83 -53.62 43.93 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.457 1.098 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 6.0 mmtm -67.7 -37.8 82.79 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.464 1.103 . . . . 0.0 109.352 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 3.2 mm -54.52 -35.44 31.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.269 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -62.3 -58.84 10.8 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.552 1.157 . . . . 0.0 111.032 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.2 mp -57.02 -30.21 64.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 0.742 . . . . 0.0 109.275 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.44 -51.57 59.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.281 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 2.7 t -55.66 -44.38 76.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.504 1.127 . . . . 0.0 109.242 -179.95 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.01 -49.84 75.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.38 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 6.3 t80 -51.41 -51.36 55.41 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.134 . . . . 0.0 110.99 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.498 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -65.32 -33.84 76.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -57.27 -43.14 82.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 109.287 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 84' ' ' MET . . . . . 0.458 ' HA ' ' CZ ' ' A' ' 100' ' ' PHE . 11.3 mtt -62.57 -34.69 77.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 111.051 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 70.3 m-20 -77.07 75.98 3.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 12.1 p -67.13 -22.93 29.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 0.0 109.363 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.441 ' OD1' ' N ' ' A' ' 88' ' ' GLY . 3.0 p30 -75.07 -44.56 46.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.253 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 88' ' ' GLY . . . . . 0.441 ' N ' ' OD1' ' A' ' 87' ' ' ASP . . . 97.51 75.9 1.26 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.507 1.13 . . . . 0.0 110.969 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -129.51 -47.72 1.17 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 0.749 . . . . 0.0 109.299 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 104.51 30.01 5.13 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -146.99 152.82 39.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 0.782 . . . . 0.0 109.312 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 92' ' ' LEU . . . . . 0.555 HD21 ' HB ' ' A' ' 97' ' ' VAL . 0.2 OUTLIER -134.05 157.15 46.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.434 1.084 . . . . 0.0 109.325 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 93' ' ' THR . . . . . 0.518 HG22 ' CD2' ' A' ' 123' ' ' TYR . 1.7 p -119.72 176.89 5.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.414 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 94' ' ' LYS . . . . . 0.557 ' HE2' ' HB1' ' A' ' 110' ' ' ALA . 4.4 tmtt? -68.32 -35.53 77.93 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -72.41 -33.73 67.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.429 1.081 . . . . 0.0 110.279 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.8 tt0 -71.57 -52.54 17.62 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.255 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 97' ' ' VAL . . . . . 0.555 ' HB ' HD21 ' A' ' 92' ' ' LEU . 0.5 OUTLIER -57.02 -48.82 81.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.304 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 98' ' ' THR . . . . . 0.696 ' OG1' ' HB2' ' A' ' 110' ' ' ALA . 1.4 t -66.96 -30.58 70.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.407 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.68 -47.24 82.03 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.531 1.145 . . . . 0.0 110.015 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.458 ' CZ ' ' HA ' ' A' ' 84' ' ' MET . 1.1 m-85 -74.47 -38.01 63.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.997 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.742 ' CE2' HG21 ' A' ' 109' ' ' VAL . 4.8 m-85 -66.93 -30.82 71.07 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.449 1.093 . . . . 0.0 110.935 -179.948 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.38 -37.27 4.85 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.14 . . . . 0.0 109.272 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -51.18 -38.98 55.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.553 1.158 . . . . 0.0 109.239 -179.931 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 104' ' ' HIS . . . . . 0.44 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.2 OUTLIER -70.91 -57.1 4.92 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.565 1.166 . . . . 0.0 109.61 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.69 -22.59 4.33 Favored Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.515 1.134 . . . . 0.0 111.004 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.713 HG23 ' O ' ' A' ' 106' ' ' ILE . 4.5 tt -74.83 80.2 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.531 0.783 . . . . 0.0 109.223 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.441 ' HG2' ' N ' ' A' ' 108' ' ' LYS . 0.8 OUTLIER -73.08 -29.35 62.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 110.304 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.441 ' N ' ' HG2' ' A' ' 107' ' ' GLU . 0.0 OUTLIER -46.59 -30.47 2.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.291 179.921 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.742 HG21 ' CE2' ' A' ' 101' ' ' PHE . 0.5 OUTLIER -47.12 -38.51 4.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.261 -179.949 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.696 ' HB2' ' OG1' ' A' ' 98' ' ' THR . . . -61.71 -39.34 91.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 108' ' ' LYS . 4.3 tp10 -66.0 -40.05 90.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 19.8 mm-40 -71.16 -34.51 71.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.472 1.107 . . . . 0.0 110.269 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 113' ' ' VAL . . . . . 0.453 HG23 ' O ' ' A' ' 109' ' ' VAL . 40.8 t -72.38 -34.59 49.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -72.63 -37.57 68.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.442 1.089 . . . . 0.0 110.981 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 54.8 mttt -75.01 -31.51 61.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -71.08 -39.39 72.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 117' ' ' ASP . . . . . 0.488 ' OD1' ' ND2' ' A' ' 119' ' ' ASN . 11.1 t0 -76.56 69.68 3.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.579 1.174 . . . . 0.0 109.273 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -87.85 47.62 1.53 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.542 1.151 . . . . 0.0 109.351 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 119' ' ' ASN . . . . . 0.488 ' ND2' ' OD1' ' A' ' 117' ' ' ASP . 14.9 m-80 -111.33 -48.92 3.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 107.91 55.38 0.61 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.496 1.123 . . . . 0.0 111.033 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 8.1 p-10 -138.86 -51.02 0.54 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 0.774 . . . . 0.0 109.332 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 95.44 18.82 31.89 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.474 1.109 . . . . 0.0 111.01 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.518 ' CD2' HG22 ' A' ' 93' ' ' THR . 25.8 m-85 -139.04 174.79 10.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.421 0.718 . . . . 0.0 110.984 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 124' ' ' ILE . . . . . 0.513 ' CG2' HD23 ' A' ' 92' ' ' LEU . 7.1 tt -158.67 159.48 2.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 64.7 p -124.02 158.33 32.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 110.436 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 126' ' ' LEU . . . . . 0.98 HD13 ' N ' ' A' ' 127' ' ' GLU . 0.0 OUTLIER -58.82 -30.38 67.59 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.544 1.153 . . . . 0.0 109.274 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 127' ' ' GLU . . . . . 0.98 ' N ' HD13 ' A' ' 126' ' ' LEU . 0.8 OUTLIER -71.15 -50.49 32.83 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 110.313 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 62.9 tt0 -67.87 -36.73 80.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 110.323 179.931 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 73.0 t80 -63.91 -44.72 92.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.985 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 10.1 tp -64.44 -46.2 84.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -59.76 -33.52 71.78 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.559 1.162 . . . . 0.0 110.283 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -70.98 -29.65 65.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 111.019 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 17.7 t -53.67 -34.27 58.12 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.115 . . . . 0.0 110.045 179.923 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.421 1.076 . . . . 0.0 109.341 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 28.7 mtt . . . . . 0 N--CA 1.453 -0.318 0 CA-C-O 120.533 0.206 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -66.5 -54.2 26.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 109.193 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -58.38 -57.8 11.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.555 1.16 . . . . 0.0 110.294 -179.926 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -45.21 -32.73 2.0 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.126 . . . . 0.0 109.308 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -71.36 -58.5 3.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.358 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.446 ' CZ ' HG13 ' A' ' 17' ' ' VAL . 21.1 t80 -49.82 -37.08 28.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.534 1.146 . . . . 0.0 110.984 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -41.2 59.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.9 tt0 -51.59 -56.91 10.86 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.378 1.049 . . . . 0.0 110.293 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.445 ' HB ' ' CE1' ' A' ' 25' ' ' PHE . 0.4 OUTLIER -52.2 -40.44 30.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.402 ' OD1' ' CG ' ' A' ' 12' ' ' ASN . 34.6 t0 -67.99 70.85 0.15 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.416 ' N ' ' O ' ' A' ' 9' ' ' ILE . 73.6 t -53.57 -51.91 38.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.074 . . . . 0.0 109.335 179.934 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ASN . . . . . 0.454 ' OD1' ' N ' ' A' ' 12' ' ' ASN . 1.3 p-10 -47.79 -52.61 18.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 95.11 52.5 1.75 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.509 1.131 . . . . 0.0 111.024 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 41.1 p-10 -102.1 -12.27 18.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 0.765 . . . . 0.0 109.329 179.935 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 79.57 18.72 72.75 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.473 1.108 . . . . 0.0 111.01 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.574 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -144.25 159.15 43.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 0.784 . . . . 0.0 109.329 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.55 HG23 HG13 ' A' ' 53' ' ' ILE . 34.2 m -121.55 -169.86 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.462 1.101 . . . . 0.0 109.316 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' SER . . . . . 0.704 ' O ' HG23 ' A' ' 22' ' ' VAL . 6.4 p -146.45 166.63 25.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.552 1.158 . . . . 0.0 109.925 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.562 ' HB2' ' CE1' ' A' ' 42' ' ' PHE . 3.4 t80 -51.65 -46.65 63.8 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 110.996 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -65.34 -46.42 80.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 110.312 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.422 ' O ' ' HB3' ' A' ' 24' ' ' ALA . 4.6 mt-10 -63.36 -38.71 92.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.289 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.881 HG12 HD11 ' A' ' 38' ' ' LEU . 47.8 t -58.91 -57.53 10.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.253 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.771 ' HB3' HD22 ' A' ' 38' ' ' LEU . 6.2 ptmt -59.78 -29.32 68.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.422 ' HB3' ' O ' ' A' ' 21' ' ' GLU . . . -65.73 -37.18 85.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.445 ' CE1' ' HB ' ' A' ' 9' ' ' ILE . 0.2 OUTLIER -73.4 -45.48 54.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.433 1.083 . . . . 0.0 110.995 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 2.8 t -62.24 -58.11 9.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.426 ' C ' ' N ' ' A' ' 29' ' ' LYS . 20.8 t -42.15 -48.02 4.72 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.11 . . . . 0.0 110.019 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 7.0 tptt -40.4 -30.43 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.426 ' N ' ' C ' ' A' ' 27' ' ' SER . 3.2 mttp -87.12 -88.64 0.13 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.431 1.082 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.57 ' CD ' HD11 ' A' ' 32' ' ' ILE . 45.6 mtt-85 -111.56 -158.58 0.65 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.299 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -156.85 50.39 0.48 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.585 HG23 ' CD1' ' A' ' 75' ' ' ILE . 2.5 mt -85.06 69.32 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.447 1.092 . . . . 0.0 109.335 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.428 ' CG ' ' O ' ' A' ' 32' ' ' ILE . 12.3 pttt 45.48 29.18 0.57 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.57 1.169 . . . . 0.0 109.309 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.525 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 2.4 p-10 -52.79 -28.15 21.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.522 1.139 . . . . 0.0 109.252 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 30.9 tt0 -48.91 -60.91 2.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.402 1.064 . . . . 0.0 110.257 -179.906 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.402 ' O ' ' N ' ' A' ' 39' ' ' GLN . 4.6 tt0 -68.55 -62.99 1.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 110.288 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 36' ' ' GLN . 0.1 OUTLIER -40.53 -60.76 1.05 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 0.0 109.318 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.881 HD11 HG12 ' A' ' 22' ' ' VAL . 0.6 OUTLIER -51.66 -42.34 62.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 109.346 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.402 ' N ' ' O ' ' A' ' 36' ' ' GLN . 1.2 tm0? -60.51 -36.43 78.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.355 179.922 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.44 -62.03 1.55 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.417 1.073 . . . . 0.0 109.3 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.562 HG23 ' H ' ' A' ' 42' ' ' PHE . 5.6 tp -52.23 -59.65 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.419 1.074 . . . . 0.0 109.327 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.562 ' CE1' ' HB2' ' A' ' 19' ' ' TYR . 54.9 t80 -43.78 -60.32 1.85 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 110.986 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.64 -51.05 40.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 42.0 m -53.95 -38.82 65.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.561 1.163 . . . . 0.0 110.05 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 47' ' ' ALA . 7.8 mm -72.98 -60.34 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -53.49 91.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.34 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -81.75 -44.49 16.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.264 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 48' ' ' ASP . . . . . 0.406 ' OD1' ' N ' ' A' ' 49' ' ' GLY . 1.1 p30 -66.75 -43.58 83.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.333 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 49' ' ' GLY . . . . . 0.406 ' N ' ' OD1' ' A' ' 48' ' ' ASP . . . 89.77 25.76 26.55 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.431 1.082 . . . . 0.0 110.983 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 5.2 p30 -68.26 -14.15 62.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 0.769 . . . . 0.0 109.291 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 81.79 -8.31 60.01 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.494 1.121 . . . . 0.0 111.006 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -127.3 157.34 40.15 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 0.793 . . . . 0.0 110.307 179.918 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.574 ' O ' ' HB1' ' A' ' 16' ' ' ALA . 0.9 OUTLIER -136.6 177.89 5.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.397 1.061 . . . . 0.0 109.314 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 24.4 p-10 -120.35 -175.31 2.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.296 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.3 pm0 -62.58 -31.37 72.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 110.309 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 60.4 t30 -68.88 -59.76 2.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.265 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -56.74 -29.6 62.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 110.341 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 62.9 t80 -70.55 -43.74 68.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 110.921 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -61.82 -48.66 79.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.48 -31.81 71.35 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.54 1.15 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.436 ' CD1' ' C ' ' A' ' 61' ' ' PHE . 1.3 t80 -65.4 -37.37 86.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.973 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 62' ' ' TYR . . . . . 0.417 ' HD1' ' HG ' ' A' ' 64' ' ' SER . 2.0 t80 -45.96 -59.4 2.86 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.539 1.149 . . . . 0.0 110.984 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 40.53 85.09 0.01 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.53 1.144 . . . . 0.0 111.038 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 64' ' ' SER . . . . . 0.417 ' HG ' ' HD1' ' A' ' 62' ' ' TYR . 2.0 m -113.87 54.71 0.74 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 0.735 . . . . 0.0 109.97 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 1.9 pt -68.11 -32.1 54.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.314 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -174.44 -167.55 0.33 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 110.239 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -166.07 146.43 11.01 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.489 1.118 . . . . 0.0 111.058 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 10.3 pt20 -87.23 168.93 12.77 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 0.784 . . . . 0.0 110.285 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 2.2 t0 -146.36 97.88 3.0 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -164.33 -67.99 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.252 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 74' ' ' LYS . 72.6 m -62.24 -42.71 99.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.422 1.076 . . . . 0.0 109.98 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -47.75 -29.72 3.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 109.295 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 10.9 t0 -64.28 -42.8 96.24 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 0.0 109.346 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 74' ' ' LYS . . . . . 0.411 ' N ' ' O ' ' A' ' 71' ' ' SER . 0.0 OUTLIER -75.21 -41.26 58.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.391 179.921 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.64 ' O ' HG23 ' A' ' 79' ' ' VAL . 43.6 mt -62.85 -29.72 47.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -58.56 -56.79 23.33 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.521 1.138 . . . . 0.0 110.952 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.503 ' O ' ' CD2' ' A' ' 81' ' ' TYR . 2.1 tp -64.21 -37.42 87.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 0.784 . . . . 0.0 109.357 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.46 -50.8 70.64 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.55 1.156 . . . . 0.0 109.341 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 79' ' ' VAL . . . . . 0.64 HG23 ' O ' ' A' ' 75' ' ' ILE . 73.3 t -58.66 -58.57 6.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.424 1.078 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -42.72 -50.14 5.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 1.081 . . . . 0.0 109.254 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.503 ' CD2' ' O ' ' A' ' 77' ' ' LEU . 14.5 m-85 -61.44 -35.57 77.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 111.007 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.468 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 3.9 tmtt? -66.27 -41.65 89.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.457 1.098 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -66.02 -51.59 56.88 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.424 1.077 . . . . 0.0 109.265 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -46.31 -52.36 12.87 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.494 1.121 . . . . 0.0 110.96 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -69.87 94.59 0.85 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 109.314 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 58.3 t -104.61 97.68 5.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.506 1.129 . . . . 0.0 109.249 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -177.43 -49.91 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.35 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 113.29 56.59 0.42 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.499 1.124 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -122.5 -51.82 1.94 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.506 0.768 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 90.91 1.56 73.03 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.481 1.113 . . . . 0.0 110.907 179.876 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.599 ' C ' HD22 ' A' ' 92' ' ' LEU . 0.1 OUTLIER -122.07 152.02 40.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 0.758 . . . . 0.0 109.311 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 92' ' ' LEU . . . . . 0.599 HD22 ' C ' ' A' ' 91' ' ' LYS . 3.7 mm? -126.04 169.63 12.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 0.0 109.36 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 93' ' ' THR . . . . . 0.419 ' OG1' ' CB ' ' A' ' 96' ' ' GLU . 82.5 p -133.84 175.36 9.52 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 0.0 110.402 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 94' ' ' LYS . . . . . 0.546 ' O ' HG22 ' A' ' 98' ' ' THR . 1.9 tmtt? -74.17 -38.03 63.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.272 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 95' ' ' GLU . . . . . 0.587 ' HA ' HG22 ' A' ' 98' ' ' THR . 0.0 OUTLIER -75.24 -35.5 61.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.274 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.419 ' CB ' ' OG1' ' A' ' 93' ' ' THR . 68.9 tt0 -72.02 -37.69 69.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 110.251 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 2.9 t -73.42 -54.68 14.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 98' ' ' THR . . . . . 0.587 HG22 ' HA ' ' A' ' 95' ' ' GLU . 14.6 t -58.31 -33.48 69.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 110.486 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 99' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 95' ' ' GLU . 26.7 t -67.4 -58.92 3.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.974 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -53.84 -44.33 70.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.153 . . . . 0.0 110.956 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.587 ' CE2' HG21 ' A' ' 109' ' ' VAL . 9.4 m-85 -69.79 -30.06 67.51 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 111.062 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -40.7 -30.13 0.11 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.524 1.14 . . . . 0.0 109.344 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 103' ' ' LYS . . . . . 0.429 ' N ' ' C ' ' A' ' 101' ' ' PHE . 1.5 mttm -41.51 -33.76 0.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 104' ' ' HIS . . . . . 0.463 ' HB3' HG23 ' A' ' 106' ' ' ILE . 2.9 m-70 -101.28 -40.28 7.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.6 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 95.41 18.89 31.73 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.514 1.134 . . . . 0.0 110.951 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.463 HG23 ' HB3' ' A' ' 104' ' ' HIS . 0.0 OUTLIER -70.89 65.36 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.477 0.751 . . . . 0.0 109.284 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.644 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.7 OUTLIER -39.83 -29.71 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.325 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.428 ' N ' ' C ' ' A' ' 106' ' ' ILE . 6.6 tppt? -46.66 -48.72 19.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.095 . . . . 0.0 109.329 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.587 HG21 ' CE2' ' A' ' 101' ' ' PHE . 0.9 OUTLIER -51.17 -32.72 12.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.268 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.644 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -61.83 -46.12 90.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.24 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 16.3 tt0 -67.73 -43.92 78.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 110.311 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 2.1 mm-40 -59.52 -35.37 74.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 110.281 -179.927 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 2.6 t -69.59 -50.23 52.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 0.0 109.246 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.58 -41.1 63.32 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 110.958 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 12.2 mmtt -75.24 -32.33 61.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.246 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.83 -53.12 51.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.127 . . . . 0.0 109.275 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 117' ' ' ASP . . . . . 0.469 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 2.9 t70 -47.43 -57.83 4.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.422 1.076 . . . . 0.0 109.282 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 118' ' ' ALA . . . . . 0.469 ' HB3' ' O ' ' A' ' 117' ' ' ASP . . . 70.32 -60.96 0.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 109.262 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 119' ' ' ASN . . . . . 0.412 ' N ' ' O ' ' A' ' 117' ' ' ASP . 11.5 m120 -44.63 -41.59 6.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 83.72 70.66 1.34 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 121' ' ' ASP . . . . . 0.416 ' OD1' ' N ' ' A' ' 123' ' ' TYR . 0.8 OUTLIER -139.34 -47.45 0.47 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.569 0.805 . . . . 0.0 109.341 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 103.07 40.29 2.48 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.517 1.136 . . . . 0.0 111.007 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.416 ' N ' ' OD1' ' A' ' 121' ' ' ASP . 25.8 t80 -160.16 120.3 2.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 0.793 . . . . 0.0 111.031 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 18.2 tt -119.97 164.37 16.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 109.268 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -122.54 -173.85 2.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.493 1.12 . . . . 0.0 110.393 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 1.3 tp -75.75 -60.11 2.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.257 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -52.9 -39.79 63.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 44.8 tt0 -65.31 -30.59 71.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 0.0 110.297 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.41 -38.68 63.02 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.444 1.09 . . . . 0.0 110.981 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -65.22 -54.63 26.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.256 -179.908 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -61.87 -38.58 88.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.575 1.172 . . . . 0.0 110.275 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 22.7 t80 -52.82 -37.9 60.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 110.988 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 47.1 t -51.07 -32.46 22.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.947 -179.902 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 18.8 tp . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 109.334 179.993 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.522 0.201 . . . . 0.0 111.012 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -49.57 -31.79 11.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -57.97 -31.98 67.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 110.219 -179.932 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -66.02 -33.53 76.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.435 1.084 . . . . 0.0 109.277 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -63.37 -60.09 3.84 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.584 1.178 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.703 ' CE2' ' CE1' ' A' ' 58' ' ' PHE . 0.1 OUTLIER -41.42 -34.26 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.125 . . . . 0.0 111.091 179.925 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.401 ' O ' ' CB ' ' A' ' 10' ' ' ASP . 0.5 OUTLIER -74.13 -57.36 4.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.418 1.074 . . . . 0.0 109.304 179.928 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 17.0 tt0 -49.26 -57.6 6.51 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.562 1.164 . . . . 0.0 110.35 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.402 ' O ' ' N ' ' A' ' 11' ' ' VAL . 7.2 mt -46.65 -30.54 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.512 ' OD1' ' ND2' ' A' ' 12' ' ' ASN . 8.1 t0 -69.4 68.86 0.23 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.161 . . . . 0.0 109.304 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.402 ' N ' ' O ' ' A' ' 9' ' ' ILE . 69.7 t -53.49 -27.95 15.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.559 1.162 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ASN . . . . . 0.512 ' ND2' ' OD1' ' A' ' 10' ' ' ASP . 36.7 m-20 -44.58 -44.18 8.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 90.39 31.83 10.14 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.409 1.068 . . . . 0.0 111.006 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.432 ' OD1' ' N ' ' A' ' 15' ' ' GLY . 2.7 p30 -115.29 -38.38 3.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 0.734 . . . . 0.0 109.277 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' GLY . . . . . 0.432 ' N ' ' OD1' ' A' ' 14' ' ' ASP . . . 80.72 61.98 2.09 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.488 1.118 . . . . 0.0 111.017 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -142.42 167.65 21.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 0.784 . . . . 0.0 109.298 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.541 HG12 ' N ' ' A' ' 18' ' ' SER . 85.6 t -120.38 167.43 13.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.357 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' SER . . . . . 0.541 ' N ' HG12 ' A' ' 17' ' ' VAL . 25.1 p -156.29 176.69 12.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.964 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.792 ' CE1' ' CD1' ' A' ' 42' ' ' PHE . 14.6 m-85 -58.08 -43.59 87.12 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.423 1.077 . . . . 0.0 110.947 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.613 ' O ' ' HB2' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -76.15 -31.51 58.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.339 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.421 ' N ' ' HG3' ' A' ' 20' ' ' GLU . 1.7 mt-10 -71.09 -43.33 67.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.562 1.164 . . . . 0.0 110.315 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.502 ' O ' HG22 ' A' ' 26' ' ' VAL . 9.0 p -70.31 -47.33 67.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.448 ' HA ' ' CG2' ' A' ' 26' ' ' VAL . 0.0 OUTLIER -65.22 -30.83 71.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.613 ' HB2' ' O ' ' A' ' 20' ' ' GLU . . . -67.05 -54.88 17.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.436 1.085 . . . . 0.0 109.342 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -53.07 -56.71 14.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 110.944 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' VAL . . . . . 0.617 HG11 HD23 ' A' ' 38' ' ' LEU . 35.9 m -56.33 -54.16 31.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 109.352 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.533 ' N ' HG23 ' A' ' 26' ' ' VAL . 92.7 p -52.82 -29.85 30.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 110.061 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -58.53 -43.08 89.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.115 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -115.98 26.29 10.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.578 1.174 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.482 ' CG ' ' O ' ' A' ' 26' ' ' VAL . 59.3 mmt-85 -140.21 -171.39 3.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.362 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.524 ' O ' ' N ' ' A' ' 33' ' ' LYS . . . -94.82 106.29 18.27 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.456 ' C ' ' O ' ' A' ' 31' ' ' ALA . 9.3 mt -36.12 95.09 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.545 1.153 . . . . 0.0 109.29 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.524 ' N ' ' O ' ' A' ' 31' ' ' ALA . 14.6 tttt 167.76 -31.43 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.446 ' O ' ' N ' ' A' ' 36' ' ' GLN . 16.5 t-20 -44.83 -28.74 0.68 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -38.34 -30.6 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.319 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.51 ' O ' HD23 ' A' ' 40' ' ' LEU . 57.3 tt0 -66.1 -60.9 2.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.35 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.35 -54.33 30.41 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.617 HD23 HG11 ' A' ' 26' ' ' VAL . 0.4 OUTLIER -42.18 -60.67 1.38 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 109.328 -179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 64.7 mt-30 -50.98 -48.78 61.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 1.078 . . . . 0.0 110.273 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.51 HD23 ' O ' ' A' ' 36' ' ' GLN . 1.6 mm? -45.92 -60.17 2.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.941 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 4.3 mt -57.66 -55.6 20.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.566 1.166 . . . . 0.0 109.295 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.792 ' CD1' ' CE1' ' A' ' 19' ' ' TYR . 14.6 t80 -39.17 -60.54 0.88 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 111.003 179.914 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 33.0 tttt -53.03 -46.03 68.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.65 -60.23 3.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.154 . . . . 0.0 110.002 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.458 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.3 tt -61.48 -47.11 94.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 109.329 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 26.5 t70 -46.54 95.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.355 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -87.05 -11.05 51.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.236 -179.9 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -81.62 -48.75 11.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 89.98 18.21 51.38 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.49 1.119 . . . . 0.0 111.017 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' ASN . . . . . 0.442 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 4.8 p-10 -81.98 -34.29 29.77 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 0.741 . . . . 0.0 109.308 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' GLY . . . . . 0.578 ' HA2' ' CE2' ' A' ' 19' ' ' TYR . . . 104.12 -12.59 52.29 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.44 1.087 . . . . 0.0 111.067 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 52' ' ' GLU . . . . . 0.412 ' O ' ' ND2' ' A' ' 50' ' ' ASN . 7.1 mp0 -120.23 173.34 7.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.407 0.71 . . . . 0.0 110.306 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.95 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -146.88 -171.8 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 109.346 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -130.32 -176.95 4.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 24.5 mt-30 -56.45 -53.52 56.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 4.2 m-20 -59.44 -57.78 11.46 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.107 . . . . 0.0 109.313 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.95 ' CD ' HG22 ' A' ' 53' ' ' ILE . 1.7 tt0 -50.22 -38.9 42.68 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.543 1.152 . . . . 0.0 110.262 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.703 ' CE1' ' CE2' ' A' ' 6' ' ' PHE . 1.9 t80 -65.17 -46.65 79.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 0.0 111.003 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.87 -49.53 68.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.352 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.75 -41.85 97.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.601 1.188 . . . . 0.0 109.261 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 4.9 t80 -58.13 -40.15 80.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 110.98 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 85.3 t80 -73.38 -51.07 18.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.133 . . . . 0.0 111.047 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 117.73 109.22 2.48 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.557 1.16 . . . . 0.0 110.976 179.944 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 4.0 m -52.95 -57.64 9.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 0.761 . . . . 0.0 109.978 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.676 HG22 ' O ' ' A' ' 65' ' ' ILE . 6.1 mt -134.46 51.43 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.554 1.159 . . . . 0.0 109.23 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.95 141.03 58.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.112 . . . . 0.0 110.259 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.65 -173.48 0.08 OUTLIER Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.47 1.106 . . . . 0.0 111.03 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -63.07 -177.97 0.2 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 0.79 . . . . 0.0 110.337 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -158.83 166.77 31.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 0.0 109.366 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 4.0 pp -62.1 -41.33 98.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.466 ' O ' ' CG ' ' A' ' 74' ' ' LYS . 94.6 p -75.03 -31.37 61.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.981 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -51.5 -29.67 17.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 109.294 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 -60.83 -44.57 96.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.1 . . . . 0.0 109.347 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 74' ' ' LYS . . . . . 0.466 ' CG ' ' O ' ' A' ' 71' ' ' SER . 0.1 OUTLIER -74.56 -29.58 61.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.282 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.944 ' O ' HG23 ' A' ' 79' ' ' VAL . 8.2 mm -64.74 -46.6 91.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.441 1.088 . . . . 0.0 109.354 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -68.16 -37.58 87.1 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.533 1.145 . . . . 0.0 110.962 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.8 mp -60.07 -44.24 94.89 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 0.776 . . . . 0.0 109.332 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 15.7 ptmt -73.93 -32.75 63.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 79' ' ' VAL . . . . . 0.944 HG23 ' O ' ' A' ' 75' ' ' ILE . 22.3 t -56.96 -50.42 76.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.89 -53.47 26.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.585 1.178 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.615 ' CD2' HD12 ' A' ' 92' ' ' LEU . 0.5 OUTLIER -45.55 -36.94 4.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.475 1.109 . . . . 0.0 110.994 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.74 -49.17 21.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 109.358 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.73 -50.71 24.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.453 1.096 . . . . 0.0 109.228 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 84' ' ' MET . . . . . 0.458 ' CE ' ' HB3' ' A' ' 96' ' ' GLU . 0.9 OUTLIER -44.7 -51.03 9.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.968 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -63.47 87.85 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 2.5 p -92.05 21.62 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -114.24 -50.27 2.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 115.55 63.05 0.37 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.572 1.17 . . . . 0.0 111.056 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -123.26 -53.34 1.82 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 0.774 . . . . 0.0 109.247 -179.933 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 90' ' ' GLY . . . . . 0.723 ' O ' HD23 ' A' ' 126' ' ' LEU . . . 95.73 34.77 5.87 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.95 158.81 44.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 0.771 . . . . 0.0 109.279 -179.944 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 92' ' ' LEU . . . . . 0.615 HD12 ' CD2' ' A' ' 81' ' ' TYR . 3.2 mt -127.98 167.44 16.66 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.477 1.111 . . . . 0.0 109.266 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 31.6 p -143.34 -177.46 5.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 110.403 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 94' ' ' LYS . . . . . 0.478 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.9 OUTLIER -74.59 -30.38 61.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.261 -179.954 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 95' ' ' GLU . . . . . 0.419 ' O ' ' HB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -75.01 -56.36 4.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 110.328 -179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.458 ' HB3' ' CE ' ' A' ' 84' ' ' MET . 86.7 mt-10 -54.44 -47.43 72.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 110.248 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 97' ' ' VAL . . . . . 0.765 HG22 ' CD2' ' A' ' 101' ' ' PHE . 0.7 OUTLIER -67.32 -38.64 81.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 109.322 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 98' ' ' THR . . . . . 0.478 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 0.9 OUTLIER -51.74 -53.08 43.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.553 1.158 . . . . 0.0 110.357 -179.938 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.79 -53.8 10.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.994 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 25.4 t80 -40.17 -50.65 2.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.135 . . . . 0.0 111.009 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.765 ' CD2' HG22 ' A' ' 97' ' ' VAL . 10.3 m-85 -75.2 -38.56 60.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 8.9 ttpp -46.31 -41.3 13.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.274 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.27 -30.49 0.51 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.148 . . . . 0.0 109.281 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -90.55 -49.79 6.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.569 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.32 -21.85 4.51 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.501 1.126 . . . . 0.0 110.953 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.664 HG23 ' O ' ' A' ' 106' ' ' ILE . 17.8 tt -71.0 71.38 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.54 0.788 . . . . 0.0 109.307 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.427 ' O ' ' N ' ' A' ' 110' ' ' ALA . 1.5 mt-10 -70.01 -29.79 66.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.221 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -44.59 -31.47 1.15 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.439 1.087 . . . . 0.0 109.365 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.539 HG11 ' CD2' ' A' ' 101' ' ' PHE . 1.6 t -53.97 -42.19 52.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.303 179.933 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -57.66 -35.36 70.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.451 1.094 . . . . 0.0 109.25 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 12.0 tt0 -72.12 -42.92 65.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 110.345 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.08 -38.97 93.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.303 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 47.1 t -69.98 -41.25 79.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 8.7 tmm? -58.94 -42.6 90.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 110.944 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 22.3 mmtt -75.06 -30.7 61.07 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.514 1.134 . . . . 0.0 109.349 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.14 -45.62 73.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.558 1.161 . . . . 0.0 109.323 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 117' ' ' ASP . . . . . 0.509 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 0.5 OUTLIER -41.39 -55.1 2.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.34 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 118' ' ' ALA . . . . . 0.509 ' HB3' ' O ' ' A' ' 117' ' ' ASP . . . 72.29 -59.86 0.55 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 109.209 179.87 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 119' ' ' ASN . . . . . 0.43 ' CB ' ' OD2' ' A' ' 121' ' ' ASP . 16.7 m120 -41.58 -51.41 3.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.24 -179.913 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 120' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 121' ' ' ASP . . . 117.07 -33.4 5.05 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.453 1.096 . . . . 0.0 110.953 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 121' ' ' ASP . . . . . 0.43 ' OD2' ' CB ' ' A' ' 119' ' ' ASN . 0.0 OUTLIER -40.08 -57.09 1.74 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.501 0.766 . . . . 0.0 109.282 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 100.64 33.72 4.96 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.516 1.135 . . . . 0.0 110.986 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 39.2 m-85 -135.08 166.46 23.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 0.794 . . . . 0.0 111.0 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -158.67 167.48 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 70.8 p -137.61 -173.5 3.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.444 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 126' ' ' LEU . . . . . 0.723 HD23 ' O ' ' A' ' 90' ' ' GLY . 4.2 mm? -74.75 -37.98 62.35 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 109.287 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -72.24 -49.84 31.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.243 -179.928 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 128' ' ' GLU . . . . . 0.484 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 40.9 tt0 -61.17 -35.89 78.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.438 1.086 . . . . 0.0 110.369 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 59.9 t80 -75.2 -33.99 61.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.395 1.059 . . . . 0.0 110.992 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -66.27 -50.47 63.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.276 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 25.9 tt0 -71.71 -41.76 68.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 110.364 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 132' ' ' PHE . . . . . 0.484 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 9.6 t80 -46.36 -53.94 9.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.145 . . . . 0.0 111.038 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 9.5 m -46.64 -40.94 13.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.09 . . . . 0.0 110.02 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.57 1.169 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.425 ' O ' ' HB3' ' A' ' 4' ' ' ALA . 3.1 mtm . . . . . 0 N--CA 1.453 -0.303 0 CA-C-O 120.565 0.221 . . . . 0.0 110.994 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -47.75 -48.41 29.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.266 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -41.69 -37.74 1.25 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 110.289 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -53.49 -54.0 43.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.436 ' O ' ' N ' ' A' ' 8' ' ' GLU . 0.1 OUTLIER -40.74 -60.0 1.26 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.744 ' CE1' ' CD1' ' A' ' 58' ' ' PHE . 23.0 t80 -46.31 -35.81 5.68 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -75.28 -33.82 61.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.302 179.967 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 8' ' ' GLU . . . . . 0.436 ' N ' ' O ' ' A' ' 5' ' ' LEU . 8.2 tt0 -62.11 -60.04 4.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 110.29 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.54 HG22 ' O ' ' A' ' 6' ' ' PHE . 6.2 tp -44.92 -31.1 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.58 1.175 . . . . 0.0 109.345 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -74.0 74.08 1.68 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 109.323 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 72.3 t -58.02 -36.68 57.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 109.264 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 9.1 m120 -55.28 -47.61 75.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 109.344 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 90.89 56.7 1.69 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.514 1.134 . . . . 0.0 111.015 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -115.2 -44.42 3.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 0.744 . . . . 0.0 109.354 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 111.64 15.81 9.92 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.482 1.114 . . . . 0.0 110.945 179.924 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -139.46 154.23 47.7 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 0.746 . . . . 0.0 109.294 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.501 HG22 ' HZ ' ' A' ' 6' ' ' PHE . 12.8 m -120.54 -169.37 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 0.0 109.353 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 17.7 p -141.12 171.33 14.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.559 1.162 . . . . 0.0 109.946 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.646 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 44.7 p90 -54.43 -45.65 73.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.113 . . . . 0.0 111.004 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.646 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 4.5 pt-20 -69.17 -37.61 78.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.319 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -67.34 -33.55 75.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 110.326 179.93 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.897 HG12 HD21 ' A' ' 38' ' ' LEU . 14.1 t -68.83 -50.84 50.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.786 ' HA ' HD23 ' A' ' 38' ' ' LEU . 2.9 mtpm? -58.51 -40.17 82.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 28' ' ' LYS . . . -69.14 -41.03 77.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 47.6 t80 -54.65 -59.04 5.25 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.491 1.119 . . . . 0.0 110.981 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' VAL . . . . . 0.915 HG22 ' HG3' ' A' ' 30' ' ' ARG . 0.9 OUTLIER -66.57 -48.92 78.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 109.29 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.491 ' N ' ' CG1' ' A' ' 26' ' ' VAL . 65.6 m -54.04 -38.84 65.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 109.964 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 24' ' ' ALA . 0.5 OUTLIER -49.58 -39.36 34.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 109.238 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.408 ' C ' ' HG2' ' A' ' 30' ' ' ARG . 0.0 OUTLIER -120.36 25.14 10.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.953 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.915 ' HG3' HG22 ' A' ' 26' ' ' VAL . 1.8 mmt180 -150.31 -171.89 4.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 110.323 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.401 ' C ' ' N ' ' A' ' 33' ' ' LYS . . . -80.51 112.23 17.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -41.26 -30.91 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.439 1.087 . . . . 0.0 109.256 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.401 ' N ' ' C ' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -50.66 -29.37 10.92 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 109.273 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.402 ' O ' ' C ' ' A' ' 35' ' ' GLU . 5.1 t-20 -53.58 -29.72 38.79 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.418 ' OE2' ' CB ' ' A' ' 23' ' ' LYS . 1.6 mt-10 -38.33 -39.27 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 110.292 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 30.0 tp60 -72.67 -61.33 1.84 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.487 1.117 . . . . 0.0 110.352 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -49.38 -61.03 2.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.243 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.897 HD21 HG12 ' A' ' 22' ' ' VAL . 11.6 tp -48.71 -60.76 2.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 31.8 tt0 -40.05 -40.91 1.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.158 . . . . 0.0 110.289 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 4.6 tt -64.93 -50.89 64.7 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.572 1.17 . . . . 0.0 109.311 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.405 ' N ' ' O ' ' A' ' 38' ' ' LEU . 56.2 mt -58.8 -60.7 2.0 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.514 ' CE2' ' CD1' ' A' ' 53' ' ' ILE . 43.8 t80 -41.41 -60.0 1.41 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 111.032 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 54.8 tttt -50.73 -52.07 43.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.6 -39.46 61.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.953 -179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 76.7 mt -71.8 -52.82 23.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 109.338 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -45.7 102.74 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.432 1.082 . . . . 0.0 109.285 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -92.58 -52.39 4.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.309 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -59.17 -52.5 65.45 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.118 . . . . 0.0 109.329 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 112.32 14.31 10.89 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.454 1.096 . . . . 0.0 110.982 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 5.0 p30 -64.44 -30.04 71.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 0.773 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 73.57 30.15 62.57 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.534 1.146 . . . . 0.0 110.963 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -138.73 179.2 6.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 0.757 . . . . 0.0 110.295 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.674 HD12 HG21 ' A' ' 22' ' ' VAL . 60.5 mt -147.83 156.49 9.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.265 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' ASP . . . . . 0.4 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 1.1 p30 -125.6 -176.24 3.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.155 . . . . 0.0 109.39 179.914 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.409 ' CG ' ' N ' ' A' ' 56' ' ' ASN . 14.5 pt20 -59.87 -49.25 78.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.409 ' N ' ' CG ' ' A' ' 55' ' ' GLN . 62.6 t30 -62.07 -60.36 3.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.416 1.072 . . . . 0.0 109.302 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -52.13 -30.68 27.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.575 1.172 . . . . 0.0 110.341 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.744 ' CD1' ' CE1' ' A' ' 6' ' ' PHE . 26.1 t80 -73.77 -37.7 64.91 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 0.0 110.953 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -63.57 -46.59 85.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.248 -179.903 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.1 -40.93 67.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.573 1.171 . . . . 0.0 109.221 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.769 ' HZ ' HD11 ' A' ' 38' ' ' LEU . 11.9 t80 -57.03 -45.89 82.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -45.86 -35.8 4.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.558 1.161 . . . . 0.0 111.038 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -63.31 -66.08 2.74 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.532 1.145 . . . . 0.0 111.016 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 3.6 m -70.77 59.51 0.22 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 0.791 . . . . 0.0 110.019 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 15.4 tt -84.61 -10.56 11.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.455 1.097 . . . . 0.0 109.274 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -106.56 143.69 34.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.161 . . . . 0.0 110.353 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -124.42 -119.32 2.41 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.501 1.126 . . . . 0.0 111.028 -179.921 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -138.17 172.59 12.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 0.747 . . . . 0.0 110.269 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -127.01 157.78 38.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -86.58 99.68 11.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 109.352 179.901 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.444 ' O ' ' N ' ' A' ' 74' ' ' LYS . 0.4 OUTLIER -67.45 -46.96 71.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.977 -179.96 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 72' ' ' ASP . . . . . 0.579 ' HA ' HD12 ' A' ' 75' ' ' ILE . 2.3 t0 -45.26 -29.79 1.08 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -62.14 -44.77 95.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.125 . . . . 0.0 109.215 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 74' ' ' LYS . . . . . 0.453 ' HG3' ' N ' ' A' ' 75' ' ' ILE . 0.2 OUTLIER -73.65 -28.95 62.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 109.317 -179.951 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.579 HD12 ' HA ' ' A' ' 72' ' ' ASP . 63.3 mt -63.12 -45.22 99.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -56.05 -56.56 23.47 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.498 1.124 . . . . 0.0 111.035 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.4 mp -56.29 -58.18 9.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 0.774 . . . . 0.0 109.25 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 33.7 tttt -41.11 -59.45 1.49 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.273 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 79' ' ' VAL . . . . . 0.559 HG23 ' O ' ' A' ' 75' ' ' ILE . 55.6 t -45.73 -57.0 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -47.6 -49.91 25.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 11.7 t80 -58.64 -33.59 70.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.56 1.162 . . . . 0.0 110.991 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.495 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.6 OUTLIER -69.05 -39.76 78.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.582 1.176 . . . . 0.0 109.301 -179.944 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.12 -52.96 43.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 84' ' ' MET . . . . . 0.514 ' SD ' HD11 ' A' ' 92' ' ' LEU . 0.0 OUTLIER -46.82 -51.97 15.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 110.97 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -73.37 59.33 0.58 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.119 . . . . 0.0 109.249 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 7.9 p -82.92 -20.14 9.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.435 1.084 . . . . 0.0 109.356 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -69.96 -49.48 51.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.272 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 113.08 66.48 0.48 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.532 1.145 . . . . 0.0 110.996 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -116.61 -51.75 2.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 0.758 . . . . 0.0 109.275 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 102.41 -25.06 28.95 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.404 1.065 . . . . 0.0 110.96 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 2.0 mttt -119.99 164.97 15.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 0.751 . . . . 0.0 109.285 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 92' ' ' LEU . . . . . 0.514 HD11 ' SD ' ' A' ' 84' ' ' MET . 0.7 OUTLIER -131.84 172.23 12.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 109.339 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 26.1 p -139.3 170.02 16.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.423 179.91 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.99 -29.78 68.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.233 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -74.21 -51.83 14.26 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 110.298 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 63.5 tt0 -54.57 -45.74 73.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 110.326 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -69.57 -43.13 80.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.414 1.071 . . . . 0.0 109.271 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.3 m -52.17 -53.71 39.68 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.456 1.098 . . . . 0.0 110.391 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 66.4 m -67.72 -55.71 12.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 110.051 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 4.5 t80 -40.47 -47.97 2.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.997 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.442 ' CG ' HG11 ' A' ' 109' ' ' VAL . 4.7 m-85 -75.0 -38.36 61.6 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.598 1.186 . . . . 0.0 110.951 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.0 -40.54 22.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 5.1 mttm -52.04 -31.43 29.93 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -84.38 -53.59 5.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.623 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 136.58 -23.7 3.24 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.53 1.144 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.814 ' O ' HG12 ' A' ' 109' ' ' VAL . 3.0 tt -69.41 76.18 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.473 0.749 . . . . 0.0 109.256 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.718 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 31.1 mt-10 -74.88 -29.71 61.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 110.262 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.462 ' O ' ' N ' ' A' ' 111' ' ' GLU . 8.2 mtmt -45.41 -55.89 5.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.814 HG12 ' O ' ' A' ' 106' ' ' ILE . 7.8 p -46.68 -31.61 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.718 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -66.18 -41.2 90.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.461 1.101 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.462 ' N ' ' O ' ' A' ' 108' ' ' LYS . 1.9 tt0 -72.72 -43.59 62.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.87 -41.51 87.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.313 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 113' ' ' VAL . . . . . 0.506 HG23 ' O ' ' A' ' 109' ' ' VAL . 49.9 t -69.22 -44.67 80.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.355 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 3.4 mtm -52.49 -45.5 66.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.552 1.158 . . . . 0.0 111.019 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 1.4 mttt -75.22 -31.07 60.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -60.45 -56.08 25.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 109.278 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 24.1 t0 -93.11 88.07 5.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.335 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -119.85 36.99 4.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 2.3 p30 -100.55 30.74 3.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.16 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 77.31 -55.21 3.63 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.43 1.082 . . . . 0.0 111.039 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -40.39 -61.12 0.96 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.428 0.722 . . . . 0.0 109.233 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 74.79 23.85 73.83 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.548 1.155 . . . . 0.0 110.992 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 8.7 m-85 -133.36 155.9 48.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 0.752 . . . . 0.0 111.028 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 124' ' ' ILE . . . . . 0.411 ' C ' ' CG2' ' A' ' 125' ' ' THR . 49.7 pt -120.41 176.62 3.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 0.0 109.281 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 125' ' ' THR . . . . . 0.449 ' O ' ' CB ' ' A' ' 129' ' ' PHE . 21.3 p -148.75 -162.78 1.63 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 110.367 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 5.8 mt -75.37 -54.8 6.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.344 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -69.05 -49.49 57.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.344 179.917 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 17.0 tt0 -52.94 -41.38 64.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 110.273 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 129' ' ' PHE . . . . . 0.449 ' CB ' ' O ' ' A' ' 125' ' ' THR . 87.0 t80 -75.09 -33.99 61.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 111.007 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 1.2 tt -61.34 -49.45 76.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -69.16 -41.88 76.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.544 1.152 . . . . 0.0 110.285 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -53.03 -37.91 61.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.448 1.092 . . . . 0.0 111.098 179.908 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 18.7 m -51.91 -34.75 42.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.13 . . . . 0.0 109.995 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 CA-C-O 120.45 0.167 . . . . 0.0 111.074 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -41.43 -54.33 3.12 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 -58.08 -43.71 87.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 110.331 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.34 -33.18 73.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.305 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 11.8 mt -74.0 -41.65 61.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.254 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.663 ' CE2' HG23 ' A' ' 17' ' ' VAL . 2.3 t80 -61.32 -46.49 90.07 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.537 1.148 . . . . 0.0 110.956 -179.915 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.08 -33.11 61.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.347 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -55.15 -59.86 4.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.58 1.175 . . . . 0.0 110.325 179.943 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.635 HD12 ' HG2' ' A' ' 21' ' ' GLU . 0.2 OUTLIER -54.27 -32.4 23.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.277 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 56.9 t0 -78.99 72.52 5.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 74.6 t -56.15 -30.92 30.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.439 1.087 . . . . 0.0 109.296 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -53.15 -47.72 68.52 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.579 1.174 . . . . 0.0 109.269 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 86.41 38.81 8.09 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.484 1.115 . . . . 0.0 110.989 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.404 ' OD1' ' N ' ' A' ' 15' ' ' GLY . 0.7 OUTLIER -96.32 -47.01 6.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 0.798 . . . . 0.0 109.35 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 15' ' ' GLY . . . . . 0.404 ' N ' ' OD1' ' A' ' 14' ' ' ASP . . . 110.72 41.2 1.24 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.563 1.164 . . . . 0.0 110.963 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.509 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -154.04 163.02 40.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 0.745 . . . . 0.0 109.3 179.934 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.663 HG23 ' CE2' ' A' ' 6' ' ' PHE . 7.4 t -122.09 157.52 26.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 109.223 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 9.9 p -125.21 173.62 8.65 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.521 1.138 . . . . 0.0 110.008 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.551 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 40.0 p90 -57.51 -43.7 84.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 110.995 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.551 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 2.1 mt-10 -75.14 -30.49 60.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.106 . . . . 0.0 110.324 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.635 ' HG2' HD12 ' A' ' 9' ' ' ILE . 2.4 tt0 -74.76 -45.48 43.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.257 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.601 HG13 HD22 ' A' ' 38' ' ' LEU . 7.5 p -63.58 -45.62 97.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.5 ' O ' ' CB ' ' A' ' 27' ' ' SER . 0.0 OUTLIER -67.59 -36.27 80.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.282 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.465 ' HB2' ' O ' ' A' ' 20' ' ' GLU . . . -69.15 -29.17 67.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.646 1.216 . . . . 0.0 109.291 -179.926 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 22.2 t80 -72.8 -53.93 10.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 111.04 179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' VAL . . . . . 0.776 HG22 ' HD2' ' A' ' 30' ' ' ARG . 1.0 OUTLIER -69.47 -57.25 8.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.557 1.16 . . . . 0.0 109.292 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.601 ' N ' HG12 ' A' ' 26' ' ' VAL . 38.5 m -46.79 -30.79 2.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 110.018 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.19 -34.74 68.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 26' ' ' VAL . 5.6 tptt -121.03 19.58 11.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.259 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.776 ' HD2' HG22 ' A' ' 26' ' ' VAL . 9.1 mtt180 -149.08 -173.44 4.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.152 . . . . 0.0 110.304 179.936 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.459 ' C ' ' N ' ' A' ' 33' ' ' LYS . . . -84.04 113.18 20.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.351 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.413 ' HA ' ' OG ' ' A' ' 27' ' ' SER . 1.2 tt -40.05 -28.77 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.459 ' N ' ' C ' ' A' ' 31' ' ' ALA . 0.3 OUTLIER -49.38 -22.53 1.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 109.24 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.405 ' O ' ' C ' ' A' ' 35' ' ' GLU . 6.3 t-20 -61.91 -35.23 77.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.135 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.5 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 8.0 pt-20 -38.75 -35.2 0.18 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.436 1.085 . . . . 0.0 110.315 179.915 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 35.9 tt0 -65.33 -60.81 2.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 110.329 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 40' ' ' LEU . 0.4 OUTLIER -64.8 -60.96 2.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.401 1.063 . . . . 0.0 109.318 179.95 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.601 HD22 HG13 ' A' ' 22' ' ' VAL . 5.1 tt -40.61 -47.54 2.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.5 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 33.6 tt0 -60.8 -44.72 96.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 110.327 179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.433 ' N ' ' O ' ' A' ' 37' ' ' LEU . 1.0 OUTLIER -54.64 -60.71 2.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 0.0 109.242 -179.917 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.417 HD12 ' HB3' ' A' ' 44' ' ' SER . 1.5 tp -54.76 -51.19 54.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.548 1.155 . . . . 0.0 109.34 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.413 ' N ' HG23 ' A' ' 41' ' ' ILE . 44.5 t80 -42.67 -59.57 1.87 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' LYS . . . . . 0.423 ' HG3' ' N ' ' A' ' 44' ' ' SER . 0.0 OUTLIER -60.5 -31.74 70.77 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.46 1.1 . . . . 0.0 109.24 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 44' ' ' SER . . . . . 0.423 ' N ' ' HG3' ' A' ' 43' ' ' LYS . 0.2 OUTLIER -61.38 -48.56 80.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.939 -179.921 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.453 ' O ' ' N ' ' A' ' 47' ' ' ALA . 21.7 mt -71.26 -57.13 8.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.26 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -40.63 97.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -80.12 -52.94 7.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 179.937 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 48' ' ' ASP . . . . . 0.448 ' CG ' ' ND2' ' A' ' 50' ' ' ASN . 0.5 OUTLIER -57.03 -59.35 5.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 116.26 15.91 6.89 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.552 1.158 . . . . 0.0 110.991 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' ASN . . . . . 0.448 ' ND2' ' CG ' ' A' ' 48' ' ' ASP . 4.3 p30 -63.86 -12.86 40.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 0.779 . . . . 0.0 109.268 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 64.36 17.87 62.39 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.509 1.131 . . . . 0.0 111.014 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' GLU . . . . . 0.535 ' O ' HG23 ' A' ' 53' ' ' ILE . 2.8 mt-10 -137.34 -175.07 3.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 110.286 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.535 HG23 ' O ' ' A' ' 52' ' ' GLU . 0.3 OUTLIER -158.68 -177.3 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -131.7 178.78 6.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.459 ' HA ' ' CE2' ' A' ' 6' ' ' PHE . 57.8 mt-30 -50.94 -53.09 35.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -62.73 -60.34 3.63 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.589 1.181 . . . . 0.0 109.32 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -47.11 -39.31 13.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 37.9 t80 -66.86 -45.26 78.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.991 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.591 ' O ' ' CD1' ' A' ' 62' ' ' TYR . . . -56.6 -39.19 73.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.123 . . . . 0.0 109.27 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -75.19 -36.29 61.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.161 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.452 ' C ' ' CD1' ' A' ' 61' ' ' PHE . 2.1 t80 -61.97 -30.6 71.03 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 111.017 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 62' ' ' TYR . . . . . 0.591 ' CD1' ' O ' ' A' ' 59' ' ' ALA . 0.9 OUTLIER -39.66 -29.79 0.06 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.986 179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 63' ' ' GLY . . . . . 0.567 ' N ' ' CD1' ' A' ' 62' ' ' TYR . . . 62.39 100.76 0.01 OUTLIER Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.519 1.137 . . . . 0.0 111.018 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 64' ' ' SER . . . . . 0.523 ' HA ' ' CE2' ' A' ' 62' ' ' TYR . 1.2 t -46.78 -59.11 3.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 0.765 . . . . 0.0 109.996 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.6 HG23 ' O ' ' A' ' 65' ' ' ILE . 2.6 tp -156.3 70.85 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.587 1.18 . . . . 0.0 109.278 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.1 tp-100 -39.1 -59.19 1.03 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 110.267 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -176.15 -161.19 24.84 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.523 1.139 . . . . 0.0 110.963 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 5.4 mt-30 -111.81 172.77 6.7 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.573 0.808 . . . . 0.0 110.285 -179.944 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -91.21 170.82 9.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.166 . . . . 0.0 109.326 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -169.81 -65.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.246 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 74' ' ' LYS . 64.4 m -44.82 -49.13 10.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.12 . . . . 0.0 110.03 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 72' ' ' ASP . . . . . 0.448 ' HA ' HD11 ' A' ' 75' ' ' ILE . 20.8 p-10 -43.13 -29.86 0.41 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 73' ' ' ASP . . . . . 0.404 ' N ' ' C ' ' A' ' 71' ' ' SER . 9.1 t70 -75.12 -47.81 26.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.278 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 74' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 71' ' ' SER . 40.7 mmtt -58.87 -57.22 14.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.437 1.085 . . . . 0.0 109.245 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.726 ' O ' HG23 ' A' ' 79' ' ' VAL . 7.1 pt -54.84 -29.76 21.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 109.303 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -71.79 -41.51 55.87 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.477 1.111 . . . . 0.0 111.007 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.441 ' HA ' HD13 ' A' ' 77' ' ' LEU . 0.0 OUTLIER -67.11 -41.0 86.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 0.789 . . . . 0.0 109.285 -179.949 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.671 ' HD3' HD22 ' A' ' 126' ' ' LEU . 0.1 OUTLIER -72.9 -30.68 64.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.592 1.183 . . . . 0.0 109.348 179.96 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 79' ' ' VAL . . . . . 0.726 HG23 ' O ' ' A' ' 75' ' ' ILE . 2.6 t -67.48 -49.12 74.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.226 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -63.0 -50.46 70.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.335 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 1.5 m-85 -53.29 -41.63 65.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.534 1.147 . . . . 0.0 111.036 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.402 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -69.83 -33.51 72.41 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 3.2 tp -69.97 -31.55 69.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.291 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 11.0 tpt -59.06 -55.67 32.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 110.981 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.8 p-10 -77.66 95.45 4.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 69.4 t -67.16 -27.67 40.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.396 1.06 . . . . 0.0 109.257 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -50.22 -43.75 52.95 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 96.3 106.52 2.28 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.543 1.152 . . . . 0.0 111.049 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 89' ' ' ASP . . . . . 0.408 ' OD1' ' N ' ' A' ' 90' ' ' GLY . 6.3 p30 -167.28 -43.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 109.329 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 90' ' ' GLY . . . . . 0.408 ' N ' ' OD1' ' A' ' 89' ' ' ASP . . . 90.79 9.77 63.84 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.54 1.15 . . . . 0.0 110.982 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 23.4 pttt -129.61 151.19 50.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 0.793 . . . . 0.0 109.347 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 5.4 mp -133.88 173.55 11.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 93' ' ' THR . . . . . 0.437 HG22 ' CD1' ' A' ' 123' ' ' TYR . 8.4 p -119.89 -179.92 4.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 110.393 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 37.4 tttt -70.56 -35.79 73.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 109.321 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -74.51 -43.59 55.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 110.266 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 31.3 tt0 -59.15 -54.11 50.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.569 1.168 . . . . 0.0 110.322 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 97' ' ' VAL . . . . . 0.408 ' O ' ' N ' ' A' ' 100' ' ' PHE . 2.3 t -61.27 -59.98 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 45.6 m -43.48 -36.26 1.94 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 110.402 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 5.6 t -73.12 -42.23 63.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.449 1.093 . . . . 0.0 109.988 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.408 ' N ' ' O ' ' A' ' 97' ' ' VAL . 10.5 t80 -61.9 -51.93 66.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 111.048 179.937 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.561 ' CG ' HG11 ' A' ' 109' ' ' VAL . 8.3 m-85 -70.72 -29.87 66.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.463 1.102 . . . . 0.0 111.008 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.34 -33.83 0.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.83 -41.39 11.03 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.474 1.109 . . . . 0.0 109.34 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -87.34 -40.11 14.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.616 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 91.5 23.19 29.45 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.497 1.123 . . . . 0.0 110.98 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.468 HG23 ' O ' ' A' ' 106' ' ' ILE . 0.8 OUTLIER -80.92 79.43 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 0.743 . . . . 0.0 109.301 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.588 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 13.9 pt-20 -48.0 -29.82 3.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.567 1.167 . . . . 0.0 110.263 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.3 -51.52 6.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.561 HG11 ' CG ' ' A' ' 101' ' ' PHE . 0.8 OUTLIER -58.42 -38.49 70.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.531 1.144 . . . . 0.0 109.329 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.588 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -55.84 -41.2 73.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.264 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -72.94 -38.28 66.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.153 . . . . 0.0 110.258 -179.919 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 5.6 mt-30 -59.65 -45.63 91.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 110.359 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 113' ' ' VAL . . . . . 0.474 ' O ' ' HB3' ' A' ' 116' ' ' ALA . 12.2 p -69.4 -42.18 81.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.243 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.09 -48.53 61.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 110.967 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 3.4 tttp -75.08 -31.17 61.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 109.339 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 116' ' ' ALA . . . . . 0.474 ' HB3' ' O ' ' A' ' 113' ' ' VAL . . . -51.26 -49.88 60.32 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.425 1.078 . . . . 0.0 109.304 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -76.98 79.13 3.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -78.07 -36.84 47.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.274 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 19.1 m120 -47.34 -51.76 18.47 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 0.0 109.296 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 103.09 62.02 0.7 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.387 1.054 . . . . 0.0 111.012 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -130.55 -55.95 1.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 0.753 . . . . 0.0 109.303 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 117.05 35.63 1.11 Allowed Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.462 1.101 . . . . 0.0 111.014 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.437 ' CD1' HG22 ' A' ' 93' ' ' THR . 89.1 m-85 -147.52 159.78 43.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.577 0.81 . . . . 0.0 110.974 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 10.2 tt -152.54 165.29 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.088 . . . . 0.0 109.364 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 11.3 p -138.26 -175.91 4.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.389 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 126' ' ' LEU . . . . . 0.671 HD22 ' HD3' ' A' ' 78' ' ' LYS . 0.2 OUTLIER -75.12 -39.92 60.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.444 1.09 . . . . 0.0 109.3 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 33.8 mt-10 -66.37 -43.81 84.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 110.271 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 35.0 tt0 -64.15 -32.12 73.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.466 1.104 . . . . 0.0 110.287 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 11.0 t80 -69.39 -56.38 7.64 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.487 1.117 . . . . 0.0 110.962 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 130' ' ' LEU . . . . . 0.754 ' C ' HD13 ' A' ' 130' ' ' LEU . 1.6 tm? -56.22 -59.84 4.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.937 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 131' ' ' GLU . . . . . 0.425 ' N ' HD13 ' A' ' 130' ' ' LEU . 9.8 mt-10 -48.52 -50.29 32.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 110.33 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 37.0 t80 -54.26 -35.37 62.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.387 1.054 . . . . 0.0 110.996 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 22.7 t -65.31 -30.04 70.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.968 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 4.7 tp . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 -179.976 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.9 tpt . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.533 0.206 . . . . 0.0 110.968 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.443 ' O ' ' N ' ' A' ' 5' ' ' LEU . . . -44.15 -46.63 8.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 -44.39 -31.98 1.21 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 110.339 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.452 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -75.26 -42.97 53.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.433 1.083 . . . . 0.0 109.3 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.443 ' N ' ' O ' ' A' ' 2' ' ' ALA . 0.7 OUTLIER -41.98 -60.0 1.55 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.143 . . . . 0.0 109.348 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.576 ' CE2' ' HB ' ' A' ' 17' ' ' VAL . 1.4 t80 -47.04 -32.49 4.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.98 179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -76.01 -41.04 52.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 109.277 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.0 tt0 -64.1 -60.38 3.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.283 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 3.5 tp -42.37 -29.83 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.437 1.086 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 18.2 t0 -81.79 63.82 6.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.38 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.406 ' O ' ' C ' ' A' ' 12' ' ' ASN . 66.1 t -43.29 -46.25 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.13 . . . . 0.0 109.348 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ASN . . . . . 0.406 ' C ' ' O ' ' A' ' 11' ' ' VAL . 15.8 m120 -39.7 -45.6 1.72 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 109.337 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 81.46 46.56 6.82 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.47 1.106 . . . . 0.0 111.009 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -103.75 -27.99 11.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 0.772 . . . . 0.0 109.315 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 99.03 5.0 56.51 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.598 1.186 . . . . 0.0 111.033 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -123.42 159.13 29.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 0.777 . . . . 0.0 109.279 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.702 HG22 ' H ' ' A' ' 18' ' ' SER . 1.7 p -120.29 -170.76 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.333 179.895 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' SER . . . . . 0.725 ' O ' HG23 ' A' ' 22' ' ' VAL . 7.9 p -151.62 169.71 21.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.583 1.177 . . . . 0.0 109.991 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.594 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 5.5 p90 -58.68 -43.94 90.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.971 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.594 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 5.5 tt0 -64.51 -43.09 95.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.236 -179.938 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.6 mt-10 -64.13 -32.06 73.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 110.292 -179.951 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.865 ' CG1' HD11 ' A' ' 38' ' ' LEU . 55.7 t -66.38 -58.8 5.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.401 ' CE ' ' HG3' ' A' ' 20' ' ' GLU . 0.2 OUTLIER -54.98 -35.33 64.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.243 -179.929 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -68.82 -40.04 79.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.404 ' CZ ' HD23 ' A' ' 5' ' ' LEU . 14.6 t80 -56.8 -53.42 58.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 110.983 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 7.4 p -62.8 -38.52 81.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.475 1.109 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.883 ' HB2' HG22 ' A' ' 32' ' ' ILE . 0.0 OUTLIER -55.55 -29.32 58.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.994 179.962 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 18.1 pttm -42.58 -27.64 0.18 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 0.0 109.274 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.443 ' N ' ' C ' ' A' ' 27' ' ' SER . 11.7 ttmt -72.79 -92.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.505 ' O ' HG23 ' A' ' 32' ' ' ILE . 4.5 mmt180 -156.06 -66.64 0.11 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.398 1.061 . . . . 0.0 110.329 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.579 ' O ' ' ND2' ' A' ' 34' ' ' ASN . . . -54.75 89.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.883 HG22 ' HB2' ' A' ' 27' ' ' SER . 1.5 pt -88.89 26.97 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.436 1.085 . . . . 0.0 109.364 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.6 ttmt -95.56 -15.02 23.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.579 ' ND2' ' O ' ' A' ' 31' ' ' ALA . 2.5 p30 -56.64 -28.59 60.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.444 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 0.0 OUTLIER -37.19 -37.55 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -67.4 -61.93 1.67 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 110.294 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -61.26 -61.59 2.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.865 HD11 ' CG1' ' A' ' 22' ' ' VAL . 2.3 tm? -40.43 -57.33 1.82 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.342 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.444 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 1.6 tp60 -47.19 -52.78 14.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 110.287 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.27 -60.73 3.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.278 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 44.2 mt -43.69 -61.11 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.564 ' CD2' ' HA ' ' A' ' 19' ' ' TYR . 40.3 t80 -40.85 -60.16 1.24 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.436 1.085 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.91 -46.82 11.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.244 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 50.0 m -61.92 -60.3 3.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.996 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.406 ' O ' ' N ' ' A' ' 47' ' ' ALA . 17.2 mm -52.45 -60.06 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.509 1.13 . . . . 0.0 109.315 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -42.11 99.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -88.88 -26.32 21.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 109.247 -179.937 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.2 t0 -71.63 -34.19 69.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.347 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 73.4 12.59 80.08 Favored Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.543 1.152 . . . . 0.0 110.998 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' ASN . . . . . 0.443 ' N ' ' OD1' ' A' ' 50' ' ' ASN . 7.8 p-10 -75.76 -12.2 60.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 0.769 . . . . 0.0 109.323 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 84.03 -12.96 51.97 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.554 1.159 . . . . 0.0 111.012 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -120.33 163.18 18.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 0.744 . . . . 0.0 110.273 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.907 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.5 OUTLIER -141.91 -178.54 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.236 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -123.82 -176.15 3.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.255 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 26.9 pt20 -60.57 -38.19 83.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 110.341 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -60.29 -60.41 3.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.305 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.907 ' CD ' HG22 ' A' ' 53' ' ' ILE . 33.7 mt-10 -51.29 -37.71 48.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.465 1.103 . . . . 0.0 110.256 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 19.8 t80 -66.57 -41.07 89.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 111.055 179.928 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.2 -43.38 92.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.356 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.5 mtpp -75.51 -30.76 59.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.367 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 69.0 t80 -61.3 -46.66 89.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.552 1.157 . . . . 0.0 111.077 179.932 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 16.3 t80 -48.15 -34.05 9.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 110.987 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -70.01 -51.71 22.32 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.497 1.123 . . . . 0.0 111.046 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.27 57.37 1.87 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.425 0.721 . . . . 0.0 109.989 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.3 tt -91.61 -27.82 4.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 109.269 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 67.6 mt-30 -60.98 151.55 30.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.553 1.158 . . . . 0.0 110.286 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -114.06 -131.35 5.24 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.49 1.119 . . . . 0.0 110.99 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 15.9 pt20 -137.64 177.3 7.98 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.475 0.75 . . . . 0.0 110.274 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -103.17 176.41 5.16 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.475 1.11 . . . . 0.0 109.274 -179.931 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 3.1 mp -97.61 47.97 1.02 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.435 1.085 . . . . 0.0 109.259 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 48.4 p -70.47 -32.37 69.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.979 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 48.2 m-20 -55.68 -29.82 60.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -60.39 -57.63 11.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.403 1.064 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 2.2 pttp -63.25 -33.62 75.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 7.1 mm -58.69 -54.41 33.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.444 1.09 . . . . 0.0 109.296 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -48.86 -55.86 10.81 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.505 1.128 . . . . 0.0 111.015 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.3 tp -53.09 -39.1 63.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 0.773 . . . . 0.0 109.277 -179.932 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 15.3 tttt -61.84 -59.78 4.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 3.2 t -44.69 -45.89 2.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.594 1.184 . . . . 0.0 109.345 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.55 -49.24 77.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 12.1 t80 -52.48 -45.38 66.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.563 1.164 . . . . 0.0 111.007 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.5 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -70.52 -32.54 70.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.969 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -64.19 -37.45 87.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 84' ' ' MET . . . . . 0.483 ' O ' ' CZ ' ' A' ' 100' ' ' PHE . 18.7 mmt -65.84 -42.98 89.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 110.947 -179.938 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -71.23 95.74 1.32 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 98.7 t -93.49 -21.92 5.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.431 1.082 . . . . 0.0 109.293 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -59.03 -52.68 64.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 104.02 76.37 1.1 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.477 1.11 . . . . 0.0 110.986 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -144.05 -49.62 0.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.404 0.708 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 105.29 19.82 10.25 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.547 1.154 . . . . 0.0 111.091 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.428 ' HG2' ' CB ' ' A' ' 125' ' ' THR . 5.4 mttp -135.63 152.97 51.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -126.12 167.56 15.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 9.7 p -136.37 -177.05 4.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.384 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 94' ' ' LYS . . . . . 0.408 ' O ' ' HB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -74.71 -41.74 59.63 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.481 1.113 . . . . 0.0 109.377 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 95' ' ' GLU . . . . . 0.428 ' O ' ' CB ' ' A' ' 99' ' ' SER . 4.6 tt0 -71.18 -31.3 67.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.125 . . . . 0.0 110.288 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.0 tt0 -72.57 -56.52 5.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 110.279 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 97' ' ' VAL . . . . . 0.682 HG22 ' CE2' ' A' ' 101' ' ' PHE . 0.5 OUTLIER -54.84 -45.98 75.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.46 1.1 . . . . 0.0 109.326 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 98' ' ' THR . . . . . 0.438 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 1.4 t -70.42 -29.55 66.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.396 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 99' ' ' SER . . . . . 0.428 ' CB ' ' O ' ' A' ' 95' ' ' GLU . 0.8 OUTLIER -65.17 -45.19 85.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.546 1.154 . . . . 0.0 110.023 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.483 ' CZ ' ' O ' ' A' ' 84' ' ' MET . 14.5 m-85 -75.28 -49.58 18.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.406 1.066 . . . . 0.0 111.012 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.682 ' CE2' HG22 ' A' ' 97' ' ' VAL . 4.6 m-85 -57.86 -37.02 73.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.994 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 4.7 mtpt -49.06 -46.37 44.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 109.277 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -47.04 -37.15 8.91 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -78.11 -54.08 6.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.585 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 127.24 -13.83 6.61 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.569 1.168 . . . . 0.0 110.962 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.486 ' O ' HG12 ' A' ' 109' ' ' VAL . 1.2 tp -76.15 74.16 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 0.786 . . . . 0.0 109.225 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.423 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.0 OUTLIER -73.15 -29.87 63.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.135 . . . . 0.0 110.284 179.942 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 6.6 tptm -44.94 -48.86 11.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.334 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.561 ' O ' HG22 ' A' ' 113' ' ' VAL . 1.3 p -52.1 -40.22 29.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.156 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.492 ' HA ' HG22 ' A' ' 113' ' ' VAL . . . -65.96 -29.46 69.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.441 1.088 . . . . 0.0 109.311 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -75.86 -37.48 58.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.542 1.151 . . . . 0.0 110.336 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 112' ' ' GLN . . . . . 0.453 ' CG ' ' N ' ' A' ' 113' ' ' VAL . 1.6 pt20 -70.84 -44.12 67.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 110.325 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 113' ' ' VAL . . . . . 0.657 HG21 HG11 ' A' ' 97' ' ' VAL . 35.9 m -68.59 -37.36 77.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.31 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.0 tmt? -65.05 -42.49 94.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.549 1.156 . . . . 0.0 110.97 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.08 -32.04 61.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 116' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -60.1 -48.69 80.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -66.91 73.22 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.423 1.077 . . . . 0.0 109.308 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 118' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -99.79 27.71 5.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.408 1.067 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -83.06 -50.56 8.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 118.09 56.58 0.28 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.382 1.051 . . . . 0.0 110.99 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -146.53 -49.96 0.21 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 0.788 . . . . 0.0 109.248 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 122' ' ' GLY . . . . . 0.46 ' C ' ' CG ' ' A' ' 123' ' ' TYR . . . 88.22 39.78 6.75 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.556 1.16 . . . . 0.0 110.944 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.46 ' CG ' ' C ' ' A' ' 122' ' ' GLY . 59.6 m-85 -158.97 177.28 11.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 0.782 . . . . 0.0 110.984 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 3.2 tt -157.81 170.01 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 125' ' ' THR . . . . . 0.428 ' CB ' ' HG2' ' A' ' 91' ' ' LYS . 6.5 p -128.61 -173.12 2.88 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.48 1.112 . . . . 0.0 110.435 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -74.64 -51.1 15.38 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 0.0 109.268 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -64.8 -55.74 17.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 110.368 179.926 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 53.5 tt0 -49.94 -36.28 27.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.51 1.131 . . . . 0.0 110.278 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 71.6 t80 -72.14 -57.5 4.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -43.19 -50.12 6.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -61.82 -53.63 53.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 110.236 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -46.25 -29.69 1.71 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.494 1.121 . . . . 0.0 110.97 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 7.8 t -58.95 -30.76 68.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 110.005 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.149 . . . . 0.0 109.247 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.427 ' N ' ' HB3' ' A' ' 4' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 CA-C-O 120.571 0.224 . . . . 0.0 110.99 . . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -53.01 -59.87 4.0 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.461 1.101 . . . . 0.0 109.256 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 24.9 tt0 -73.76 -41.78 61.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 110.26 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.427 ' HB3' ' N ' ' A' ' 1' ' ' MET . . . -47.03 -48.16 22.12 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.542 1.151 . . . . 0.0 109.352 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.409 ' O ' ' N ' ' A' ' 8' ' ' GLU . 0.5 OUTLIER -47.06 -59.9 2.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.257 179.974 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.751 ' CE1' ' CD1' ' A' ' 58' ' ' PHE . 14.5 t80 -48.81 -33.22 10.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 111.046 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.58 -33.12 62.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 179.929 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' GLU . . . . . 0.409 ' N ' ' O ' ' A' ' 5' ' ' LEU . 8.2 tt0 -66.54 -43.69 84.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.335 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.979 HD13 ' CD2' ' A' ' 25' ' ' PHE . 0.6 OUTLIER -44.36 -37.89 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.098 . . . . 0.0 109.325 179.952 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.405 ' HB2' ' ND2' ' A' ' 12' ' ' ASN . 2.5 p30 -97.56 64.92 1.86 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.301 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 65.1 t -44.53 -37.22 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.271 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ASN . . . . . 0.421 ' CG ' ' N ' ' A' ' 13' ' ' GLY . 9.0 p30 -48.47 -41.04 28.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.245 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.421 ' N ' ' CG ' ' A' ' 12' ' ' ASN . . . 93.12 71.67 1.17 Allowed Glycine 0 CA--C 1.529 0.912 0 O-C-N 124.516 1.135 . . . . 0.0 110.978 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -114.79 -41.44 3.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 0.733 . . . . 0.0 109.251 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 101.59 -14.62 57.73 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.478 1.111 . . . . 0.0 110.999 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.625 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -123.47 164.26 19.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.403 0.708 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.487 ' CG2' ' HB ' ' A' ' 53' ' ' ILE . 5.4 m -122.05 -170.11 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 179.943 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 24.5 p -148.72 175.62 11.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 110.02 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.588 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 19.0 p90 -54.55 -44.86 73.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.556 1.16 . . . . 0.0 111.023 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.588 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 0.0 OUTLIER -73.79 -39.1 64.39 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.487 1.117 . . . . 0.0 110.363 179.942 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -64.64 -44.88 89.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.39 1.056 . . . . 0.0 110.266 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.626 HG13 HD11 ' A' ' 38' ' ' LEU . 9.6 p -65.73 -38.03 81.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.29 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.424 ' O ' HG12 ' A' ' 26' ' ' VAL . 0.6 OUTLIER -59.66 -45.55 91.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.421 1.076 . . . . 0.0 109.257 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.19 -52.96 63.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.376 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.979 ' CD2' HD13 ' A' ' 9' ' ' ILE . 8.6 t80 -46.15 -57.47 4.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' VAL . . . . . 0.424 HG12 ' O ' ' A' ' 23' ' ' LYS . 14.2 p -62.52 -35.59 70.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.411 ' O ' ' C ' ' A' ' 28' ' ' LYS . 8.6 t -62.19 -48.43 80.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.966 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.411 ' C ' ' O ' ' A' ' 27' ' ' SER . 4.1 tmtt? -39.71 -32.47 0.14 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.403 ' N ' ' C ' ' A' ' 27' ' ' SER . 0.0 OUTLIER -80.37 -86.0 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 109.288 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 8.4 mmt180 -132.41 -171.4 2.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.266 -179.922 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -139.22 56.97 1.67 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.601 ' O ' HG22 ' A' ' 32' ' ' ILE . 17.2 mt -89.5 56.17 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER 66.05 44.45 2.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 109.302 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.499 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 8.4 p30 -68.72 -29.13 67.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 0.0 109.261 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -56.19 -60.0 4.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 39' ' ' GLN . 6.4 tm0? -64.05 -61.85 2.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.426 1.079 . . . . 0.0 110.323 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.64 -58.23 2.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.149 . . . . 0.0 109.349 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.626 HD11 HG13 ' A' ' 22' ' ' VAL . 6.9 tt -56.91 -35.62 69.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.533 1.146 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.419 ' N ' ' O ' ' A' ' 36' ' ' GLN . 0.0 OUTLIER -52.78 -55.43 22.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.591 1.182 . . . . 0.0 110.309 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.2 tp -60.24 -60.44 3.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.263 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 18.2 mt -45.08 -62.01 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.74 ' O ' HG22 ' A' ' 45' ' ' ILE . 29.0 t80 -40.06 -60.86 0.96 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 110.98 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' LYS . . . . . 0.421 ' O ' ' N ' ' A' ' 46' ' ' ASP . 1.6 mptm? -51.53 -59.85 3.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 39.0 t -41.94 -60.62 1.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.006 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.74 HG22 ' O ' ' A' ' 42' ' ' PHE . 0.0 OUTLIER -57.93 -33.04 44.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.591 1.182 . . . . 0.0 109.325 179.949 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 46' ' ' ASP . . . . . 0.421 ' N ' ' O ' ' A' ' 43' ' ' LYS . 0.2 OUTLIER -75.12 107.84 7.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -101.09 -37.39 8.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 109.261 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' ASP . . . . . 0.445 ' OD1' ' N ' ' A' ' 49' ' ' GLY . 1.2 p30 -82.26 -48.13 11.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.564 1.165 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' GLY . . . . . 0.445 ' N ' ' OD1' ' A' ' 48' ' ' ASP . . . 102.19 34.6 4.19 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.484 1.115 . . . . 0.0 110.989 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 12.8 p30 -80.74 -24.52 38.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 0.762 . . . . 0.0 109.316 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' GLY . . . . . 0.403 ' HA2' ' CZ ' ' A' ' 42' ' ' PHE . . . 74.84 30.6 59.29 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.526 1.141 . . . . 0.0 110.944 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -139.33 163.38 32.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 0.766 . . . . 0.0 110.298 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.625 ' O ' ' HB1' ' A' ' 16' ' ' ALA . 28.2 mt -136.8 163.22 33.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 54' ' ' ASP . . . . . 0.475 ' N ' ' CG2' ' A' ' 53' ' ' ILE . 2.5 p30 -135.21 -172.61 3.1 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.442 1.089 . . . . 0.0 109.34 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 10.2 mp0 -59.07 -49.07 79.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.291 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.44 ' N ' ' OD1' ' A' ' 54' ' ' ASP . 0.9 OUTLIER -66.43 -60.74 2.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.263 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.506 ' OE2' ' CD1' ' A' ' 45' ' ' ILE . 3.7 mt-10 -49.66 -30.98 9.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 110.338 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.751 ' CD1' ' CE1' ' A' ' 6' ' ' PHE . 16.5 t80 -70.41 -49.99 43.23 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 1.106 . . . . 0.0 111.001 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.5 -39.61 64.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.448 1.092 . . . . 0.0 109.29 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 11.8 tttm -75.17 -37.38 61.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.407 ' CD2' HG21 ' A' ' 45' ' ' ILE . 30.5 t80 -50.94 -52.71 39.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 111.005 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 2.8 m-85 -68.27 -60.22 2.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.952 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 78.77 -52.92 3.98 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.411 1.069 . . . . 0.0 110.953 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 9.9 p 179.69 37.04 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 0.746 . . . . 0.0 110.039 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 1.3 tt -109.46 40.46 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.148 . . . . 0.0 109.291 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.1 tt0 -51.58 -60.25 3.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.419 1.074 . . . . 0.0 110.271 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -60.99 143.79 48.59 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.512 1.132 . . . . 0.0 110.986 -179.944 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 5.7 mm-40 -136.66 -54.46 0.73 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 0.754 . . . . 0.0 110.312 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -41.28 150.3 0.09 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 109.341 179.924 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.63 -30.4 71.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -57.99 -54.49 46.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 110.002 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 72' ' ' ASP . . . . . 0.896 ' O ' HG22 ' A' ' 75' ' ' ILE . 0.9 OUTLIER -50.13 -38.77 40.69 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.406 1.066 . . . . 0.0 109.325 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -75.05 -29.66 60.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.418 1.074 . . . . 0.0 109.263 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 74' ' ' LYS . . . . . 0.465 ' HE2' ' CB ' ' A' ' 133' ' ' SER . 0.1 OUTLIER -69.58 -49.43 54.18 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.896 HG22 ' O ' ' A' ' 72' ' ' ASP . 0.0 OUTLIER -48.1 -28.62 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 0.0 109.333 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -69.91 -59.67 5.39 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.499 1.125 . . . . 0.0 111.062 179.923 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.4 tp -53.99 -35.01 61.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 0.776 . . . . 0.0 109.32 179.926 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.483 ' HD2' HD13 ' A' ' 126' ' ' LEU . 0.0 OUTLIER -65.11 -52.98 52.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.103 . . . . 0.0 109.276 -179.958 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 79' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 75' ' ' ILE . 75.3 t -51.58 -56.67 4.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.132 . . . . 0.0 109.316 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -50.7 -56.17 13.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -49.14 -33.08 11.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 111.004 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.447 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -74.6 -44.16 52.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.424 1.077 . . . . 0.0 109.284 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.67 -55.55 33.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 84' ' ' MET . . . . . 0.429 ' HG2' ' CZ ' ' A' ' 100' ' ' PHE . 7.8 mtt -43.78 -53.05 6.23 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.481 1.113 . . . . 0.0 111.005 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -57.53 92.68 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.386 1.053 . . . . 0.0 109.262 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 8.4 p -81.91 -0.57 4.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.36 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -85.07 -25.71 27.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.341 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 71.64 93.49 0.08 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.443 1.089 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 89' ' ' ASP . . . . . 0.435 ' OD1' ' N ' ' A' ' 90' ' ' GLY . 0.6 OUTLIER -168.01 -51.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 0.762 . . . . 0.0 109.304 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 90' ' ' GLY . . . . . 0.435 ' N ' ' OD1' ' A' ' 89' ' ' ASP . . . 94.24 46.31 3.08 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.587 1.18 . . . . 0.0 111.017 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.8 pttt -153.61 120.71 5.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 0.749 . . . . 0.0 109.24 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 92' ' ' LEU . . . . . 0.498 ' CD1' ' CD ' ' A' ' 96' ' ' GLU . 2.2 mm? -118.96 159.22 24.23 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 93' ' ' THR . . . . . 0.565 HG22 ' HB2' ' A' ' 123' ' ' TYR . 12.8 p -119.64 179.84 4.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 110.4 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 94' ' ' LYS . . . . . 0.45 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.9 OUTLIER -71.06 -35.41 71.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.277 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 12.2 tt0 -73.04 -60.02 2.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.257 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.498 ' CD ' ' CD1' ' A' ' 92' ' ' LEU . 49.1 tt0 -49.34 -54.28 17.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 110.312 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 97' ' ' VAL . . . . . 0.732 HG22 ' CE2' ' A' ' 101' ' ' PHE . 1.6 p -58.08 -47.18 87.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.567 1.167 . . . . 0.0 109.295 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 98' ' ' THR . . . . . 0.453 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 1.9 m -55.57 -32.2 62.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.383 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -71.37 -57.61 4.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.944 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.429 ' CZ ' ' HG2' ' A' ' 84' ' ' MET . 40.6 t80 -55.11 -36.39 65.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 110.956 -179.932 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.732 ' CE2' HG22 ' A' ' 97' ' ' VAL . 3.7 m-85 -75.38 -33.84 61.07 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 110.981 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.07 -47.26 45.15 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 0.0 109.286 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 9.6 mttm -46.08 -30.17 1.78 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 0.0 109.243 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -80.99 -48.36 12.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.409 1.068 . . . . 0.0 109.616 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 114.36 0.14 23.62 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.746 ' O ' HG22 ' A' ' 106' ' ' ILE . 0.7 OUTLIER -87.64 86.75 2.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.407 0.71 . . . . 0.0 109.352 179.952 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.52 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 2.3 pt-20 -75.26 -28.65 59.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.519 1.137 . . . . 0.0 110.279 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.432 ' CG ' HG23 ' A' ' 106' ' ' ILE . 1.1 pttt -46.19 -44.16 15.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.62 HG12 ' O ' ' A' ' 106' ' ' ILE . 4.2 p -51.01 -35.26 14.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.52 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -57.82 -44.2 86.24 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.103 . . . . 0.0 109.32 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -68.35 -36.79 79.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 110.313 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 14.5 tt0 -62.42 -53.85 48.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.45 1.094 . . . . 0.0 110.304 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 113' ' ' VAL . . . . . 0.408 HG13 ' CG ' ' A' ' 94' ' ' LYS . 11.8 p -62.95 -32.99 58.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.5 ttt -64.28 -39.85 94.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.961 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -75.4 -30.41 60.08 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.149 . . . . 0.0 109.349 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -58.22 -52.39 65.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 3.8 t0 -64.43 83.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.259 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -93.55 -45.18 7.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 13.6 p30 -50.08 -34.53 22.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 109.26 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 82.21 96.02 0.5 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.456 1.098 . . . . 0.0 110.936 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 121' ' ' ASP . . . . . 0.404 ' OD2' ' CD2' ' A' ' 123' ' ' TYR . 1.8 t0 -142.1 -52.12 0.41 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 0.776 . . . . 0.0 109.25 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 131.06 -39.15 1.82 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.547 1.154 . . . . 0.0 111.04 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.565 ' HB2' HG22 ' A' ' 93' ' ' THR . 33.6 p90 -125.77 -176.55 3.65 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.389 0.699 . . . . 0.0 110.959 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 124' ' ' ILE . . . . . 0.456 HG23 ' C ' ' A' ' 123' ' ' TYR . 1.1 pt -153.68 168.58 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 11.4 p -127.86 -174.0 3.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.399 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 126' ' ' LEU . . . . . 0.483 HD13 ' HD2' ' A' ' 78' ' ' LYS . 2.8 pp -75.38 -37.04 60.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -68.61 -47.83 65.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 110.319 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 128' ' ' GLU . . . . . 0.409 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 43.2 tt0 -62.65 -33.37 74.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 110.249 -179.945 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 41.6 t80 -72.36 -40.0 67.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.998 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.26 -54.38 25.62 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.316 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 23.1 mt-10 -61.6 -33.84 74.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 0.0 110.306 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 132' ' ' PHE . . . . . 0.409 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 12.3 t80 -62.45 -38.79 91.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 111.005 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 133' ' ' SER . . . . . 0.465 ' CB ' ' HE2' ' A' ' 74' ' ' LYS . 2.2 t -67.29 -29.23 68.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 110.029 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.579 1.174 . . . . 0.0 109.342 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.493 0.187 . . . . 0.0 110.986 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.95 -59.96 2.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 -46.41 -29.64 1.8 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.539 1.149 . . . . 0.0 110.266 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -52.8 -34.43 53.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.265 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -67.17 -45.4 77.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.365 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.819 ' CE1' HG23 ' A' ' 17' ' ' VAL . 0.2 OUTLIER -60.6 -57.07 14.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 111.049 179.976 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.89 -32.64 72.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.094 . . . . 0.0 109.307 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 5.3 tt0 -57.14 -57.64 11.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.4 1.063 . . . . 0.0 110.353 179.906 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.874 ' O ' HD13 ' A' ' 9' ' ' ILE . 0.1 OUTLIER -61.92 -34.38 62.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 42.7 t0 -69.66 62.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.159 . . . . 0.0 109.286 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.442 ' N ' ' O ' ' A' ' 9' ' ' ILE . 86.0 t -48.84 -35.18 6.65 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.579 1.174 . . . . 0.0 109.32 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.6 m120 -51.51 -46.44 63.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 109.302 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 78.2 39.24 23.7 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.516 1.135 . . . . 0.0 110.953 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -93.15 -29.75 15.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 0.757 . . . . 0.0 109.281 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 96.45 39.49 4.19 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.568 1.167 . . . . 0.0 111.032 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -159.07 170.22 22.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 0.0 109.325 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.819 HG23 ' CE1' ' A' ' 6' ' ' PHE . 2.4 t -132.42 163.81 36.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.427 1.079 . . . . 0.0 109.25 -179.913 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' SER . . . . . 0.499 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 1.7 p -130.53 171.52 12.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.431 1.082 . . . . 0.0 110.035 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.491 ' O ' HG12 ' A' ' 22' ' ' VAL . 2.0 t80 -58.3 -45.13 88.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.521 1.138 . . . . 0.0 111.07 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.42 ' HG2' ' N ' ' A' ' 21' ' ' GLU . 2.7 pt-20 -72.08 -31.02 65.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 1.154 . . . . 0.0 110.286 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.42 ' N ' ' HG2' ' A' ' 20' ' ' GLU . 3.0 tt0 -70.94 -46.16 62.92 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.498 1.124 . . . . 0.0 110.343 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.708 ' CG1' HD21 ' A' ' 38' ' ' LEU . 9.8 p -66.26 -36.5 77.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 109.297 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.5 ttmt -64.73 -43.76 92.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 109.334 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.31 -34.35 77.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.415 ' HD2' HG21 ' A' ' 9' ' ' ILE . 44.1 t80 -60.91 -60.18 4.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.079 . . . . 0.0 111.049 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 7.5 p -64.02 -32.38 57.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.403 ' O ' ' C ' ' A' ' 28' ' ' LYS . 43.4 t -52.73 -43.75 65.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.037 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 27' ' ' SER . 1.1 tttm -39.95 -38.49 0.71 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 0.0 109.241 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -76.95 -87.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.324 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.7 mmt85 -134.39 -168.72 2.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 110.33 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -143.66 53.06 1.32 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.426 ' O ' HG22 ' A' ' 32' ' ' ILE . 3.3 mt -83.32 65.7 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 109.34 179.934 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 64.45 34.14 10.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.327 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.518 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 8.4 p30 -56.76 -28.76 61.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 25.2 mt-10 -51.94 -61.41 2.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.279 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 39' ' ' GLN . 0.2 OUTLIER -68.42 -61.79 1.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.311 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.41 ' C ' ' O ' ' A' ' 36' ' ' GLN . 0.2 OUTLIER -39.83 -58.5 1.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.127 . . . . 0.0 109.302 179.94 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.708 HD21 ' CG1' ' A' ' 22' ' ' VAL . 4.1 tt -54.01 -42.61 69.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.352 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.475 ' O ' ' CB ' ' A' ' 43' ' ' LYS . 0.5 OUTLIER -59.81 -30.47 68.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 110.327 179.938 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.99 -61.31 1.83 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.536 HG23 ' N ' ' A' ' 42' ' ' PHE . 18.6 tt -57.54 -58.71 4.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.464 1.103 . . . . 0.0 109.293 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.536 ' N ' HG23 ' A' ' 41' ' ' ILE . 28.7 t80 -47.3 -59.83 2.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.092 . . . . 0.0 110.99 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' LYS . . . . . 0.475 ' CB ' ' O ' ' A' ' 39' ' ' GLN . 0.0 OUTLIER -49.82 -41.08 44.0 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -62.79 -42.8 99.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 0.0 110.035 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.415 ' CG2' ' N ' ' A' ' 46' ' ' ASP . 1.2 tp -71.27 -47.81 57.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.596 1.185 . . . . 0.0 109.292 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' ASP . . . . . 0.415 ' N ' ' CG2' ' A' ' 45' ' ' ILE . 1.0 OUTLIER -66.88 95.52 0.37 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 109.294 179.968 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -73.06 -40.58 64.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.374 179.927 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -79.69 -51.36 9.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 98.9 34.48 5.17 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' ASN . . . . . 0.401 ' N ' ' OD1' ' A' ' 50' ' ' ASN . 4.7 p30 -66.27 -29.76 70.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 0.785 . . . . 0.0 109.268 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 102.75 -0.41 48.87 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.544 1.153 . . . . 0.0 111.068 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -134.78 169.14 17.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.5 0.765 . . . . 0.0 110.339 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.489 ' CD1' ' HB ' ' A' ' 17' ' ' VAL . 0.8 OUTLIER -138.07 -175.35 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.523 1.139 . . . . 0.0 109.273 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 54' ' ' ASP . . . . . 0.516 ' OD1' ' N ' ' A' ' 56' ' ' ASN . 3.4 p30 -126.98 -158.57 0.88 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.443 1.089 . . . . 0.0 109.201 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -69.46 -60.93 2.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 110.287 -179.941 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.516 ' N ' ' OD1' ' A' ' 54' ' ' ASP . 2.4 t30 -56.7 -60.58 3.34 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -41.42 -41.83 2.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 110.272 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.451 ' CE2' ' HB2' ' A' ' 6' ' ' PHE . 1.4 t80 -69.76 -40.24 76.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 111.01 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 59' ' ' ALA . . . . . 0.424 ' N ' ' O ' ' A' ' 56' ' ' ASN . . . -55.4 -46.3 76.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.33 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 17.6 tttm -67.32 -46.35 73.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.599 1.187 . . . . 0.0 109.291 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 11.2 t80 -50.72 -48.83 58.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.467 1.104 . . . . 0.0 111.011 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 1.7 t80 -44.83 -48.35 11.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 111.078 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 42.86 80.09 0.05 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 55.2 p -73.12 77.06 1.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 0.744 . . . . 0.0 110.015 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.1 tt -130.06 -50.13 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 -179.908 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.7 pt20 -179.61 176.8 0.76 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.265 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -125.06 -135.95 4.46 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.545 1.153 . . . . 0.0 110.939 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -168.09 142.1 3.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 0.746 . . . . 0.0 110.357 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -145.56 173.12 12.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.508 1.13 . . . . 0.0 109.269 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -83.33 54.58 2.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.256 -179.932 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.404 ' C ' ' N ' ' A' ' 73' ' ' ASP . 0.2 OUTLIER -74.68 -49.88 19.66 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.129 . . . . 0.0 109.954 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 8.0 m-20 -42.61 -29.64 0.31 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.513 1.133 . . . . 0.0 109.353 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 73' ' ' ASP . . . . . 0.404 ' N ' ' C ' ' A' ' 71' ' ' SER . 0.7 OUTLIER -67.78 -55.44 13.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.335 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 69.9 mttt -68.14 -30.32 69.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.275 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.508 ' O ' HG23 ' A' ' 79' ' ' VAL . 12.0 mm -62.56 -46.86 95.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -47.31 -59.68 5.65 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.493 1.12 . . . . 0.0 110.98 -179.941 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.1 tp -56.57 -48.72 76.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 0.771 . . . . 0.0 109.282 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 52.2 tttt -47.69 -43.87 26.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.343 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 79' ' ' VAL . . . . . 0.508 HG23 ' O ' ' A' ' 75' ' ' ILE . 75.2 t -62.1 -59.04 4.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.398 1.061 . . . . 0.0 109.254 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -44.07 -57.98 3.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 3.9 m-30 -54.12 -36.35 63.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 111.037 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.43 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -66.86 -36.28 81.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 0.0 109.243 -179.959 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.93 -42.72 89.74 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 1.143 . . . . 0.0 109.252 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 84' ' ' MET . . . . . 0.452 ' O ' ' N ' ' A' ' 86' ' ' VAL . 3.0 mtp -54.47 -51.44 65.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 111.069 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -63.86 78.46 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.452 ' N ' ' O ' ' A' ' 84' ' ' MET . 69.1 t -67.15 -29.81 47.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.407 ' OD1' ' N ' ' A' ' 88' ' ' GLY . 1.3 p30 -68.12 -48.55 65.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 88' ' ' GLY . . . . . 0.407 ' N ' ' OD1' ' A' ' 87' ' ' ASP . . . 99.78 78.47 1.37 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.59 1.181 . . . . 0.0 111.042 -179.889 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -130.97 -45.91 1.03 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 0.793 . . . . 0.0 109.32 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 90' ' ' GLY . . . . . 0.584 ' O ' HD23 ' A' ' 126' ' ' LEU . . . 108.02 1.36 33.91 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.473 1.108 . . . . 0.0 111.038 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.9 mttm -122.07 176.44 5.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 0.745 . . . . 0.0 109.284 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -154.33 168.25 27.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.438 1.086 . . . . 0.0 109.297 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 93' ' ' THR . . . . . 0.481 HG22 ' CD2' ' A' ' 123' ' ' TYR . 30.7 p -130.31 -176.09 3.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 110.442 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 94' ' ' LYS . . . . . 0.424 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -74.74 -34.01 62.45 Favored 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 95' ' ' GLU . . . . . 0.403 ' N ' ' HG2' ' A' ' 94' ' ' LYS . 0.6 OUTLIER -70.05 -50.0 45.58 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 110.225 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -59.18 -60.62 3.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 110.288 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 97' ' ' VAL . . . . . 0.534 HG22 ' CE2' ' A' ' 101' ' ' PHE . 0.4 OUTLIER -50.69 -44.43 25.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 98' ' ' THR . . . . . 0.424 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 10.3 m -63.21 -29.86 71.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 110.431 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.26 -50.2 19.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.968 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 7.8 t80 -57.97 -46.17 85.56 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 111.005 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.824 ' CD2' HG11 ' A' ' 109' ' ' VAL . 11.5 m-85 -74.65 -30.35 61.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 110.975 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 6.6 mttt -41.6 -29.92 0.2 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.518 1.136 . . . . 0.0 109.217 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 103' ' ' LYS . . . . . 0.424 ' N ' ' C ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -44.26 -38.67 3.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 109.231 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 24.0 m-70 -97.95 -42.51 7.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 109.573 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 105' ' ' GLY . . . . . 0.408 ' O ' ' N ' ' A' ' 107' ' ' GLU . . . 94.75 17.13 39.51 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 106' ' ' ILE . . . . . . . . . . . . . 2.0 pt -66.23 76.98 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.493 0.761 . . . . 0.0 109.238 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.576 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 1.7 pp20? -46.32 -29.79 1.8 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.426 1.079 . . . . 0.0 110.295 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.416 ' O ' ' N ' ' A' ' 111' ' ' GLU . 1.5 tppt? -43.18 -51.73 5.9 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.501 1.126 . . . . 0.0 109.335 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.824 HG11 ' CD2' ' A' ' 101' ' ' PHE . 3.8 t -48.79 -40.24 11.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.294 179.918 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.576 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -57.94 -35.22 70.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.416 ' N ' ' O ' ' A' ' 108' ' ' LYS . 2.5 tp10 -74.32 -39.23 62.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 110.282 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 112' ' ' GLN . . . . . 0.482 ' O ' ' HB2' ' A' ' 116' ' ' ALA . 4.5 mm-40 -67.85 -32.08 72.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 110.275 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 35.9 t -75.01 -44.48 44.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.338 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.06 -43.52 91.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 111.009 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 2.1 tttm -75.33 -32.74 61.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.458 1.099 . . . . 0.0 109.254 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 116' ' ' ALA . . . . . 0.482 ' HB2' ' O ' ' A' ' 112' ' ' GLN . . . -64.23 -54.09 38.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.287 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 2.1 t70 -66.34 77.4 0.1 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 118' ' ' ALA . . . . . 0.409 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -72.79 -45.76 56.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -52.7 -31.87 39.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 72.65 113.96 0.06 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.485 1.116 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 121' ' ' ASP . . . . . 0.425 ' OD1' ' N ' ' A' ' 122' ' ' GLY . 22.1 p-10 -178.0 -41.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 0.753 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 122' ' ' GLY . . . . . 0.425 ' N ' ' OD1' ' A' ' 121' ' ' ASP . . . 94.26 35.17 6.1 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.518 1.136 . . . . 0.0 111.059 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.481 ' CD2' HG22 ' A' ' 93' ' ' THR . 9.7 t80 -155.7 119.67 4.51 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.507 0.769 . . . . 0.0 110.987 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 16.6 tt -121.93 170.35 12.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 6.9 p -129.88 -176.75 4.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 110.417 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 126' ' ' LEU . . . . . 0.584 HD23 ' O ' ' A' ' 90' ' ' GLY . 2.7 mm? -74.32 -43.06 58.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 109.282 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -66.76 -55.87 13.05 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.492 1.12 . . . . 0.0 110.365 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 128' ' ' GLU . . . . . 0.478 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 55.0 tt0 -45.94 -36.3 5.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.261 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -74.76 -52.06 12.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 111.042 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -48.52 -55.12 11.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -64.69 -49.57 70.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 110.286 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 132' ' ' PHE . . . . . 0.478 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 14.9 t80 -48.63 -33.58 10.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 110.99 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 5.6 t -53.86 -39.93 66.08 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.558 1.161 . . . . 0.0 110.009 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.292 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.405 ' N ' ' HB3' ' A' ' 4' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.518 0.199 . . . . 0.0 110.976 . . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -69.85 -60.05 2.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.105 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 17.7 mt-10 -73.05 -30.73 63.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 110.285 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -67.35 -29.95 69.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 109.408 179.893 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.491 HD23 ' HZ ' ' A' ' 25' ' ' PHE . 2.5 tp -42.12 -59.98 1.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 49.1 t80 -47.32 -32.77 5.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 111.027 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -73.06 -54.21 9.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 36.0 tt0 -46.4 -42.96 15.88 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 110.317 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.9 HD11 ' CE1' ' A' ' 25' ' ' PHE . 1.5 mt -51.06 -29.68 8.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.26 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.432 ' N ' ' O ' ' A' ' 7' ' ' LYS . 42.3 m-20 -67.38 70.06 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.705 HG23 ' H ' ' A' ' 12' ' ' ASN . 3.1 m -40.44 -64.33 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 109.354 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ASN . . . . . 0.705 ' H ' HG23 ' A' ' 11' ' ' VAL . 1.8 p30 -45.98 -46.58 16.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.444 1.09 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.453 ' N ' ' CG ' ' A' ' 12' ' ' ASN . . . 94.77 94.37 1.66 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.464 1.102 . . . . 0.0 111.008 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.467 ' OD1' ' N ' ' A' ' 14' ' ' ASP . 5.1 p-10 -141.04 -47.09 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 0.75 . . . . 0.0 109.248 -179.944 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 122.17 -9.55 9.55 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.489 1.118 . . . . 0.0 110.971 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -122.22 175.16 6.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 0.744 . . . . 0.0 109.246 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.877 HG22 ' HB3' ' A' ' 21' ' ' GLU . 0.5 OUTLIER -134.52 177.38 6.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 18' ' ' SER . . . . . 0.657 ' N ' HG13 ' A' ' 17' ' ' VAL . 27.6 p -122.89 -174.79 3.01 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.368 1.042 . . . . 0.0 110.004 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.493 ' O ' HG12 ' A' ' 22' ' ' VAL . 22.9 p90 -69.13 -37.97 78.61 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.403 1.064 . . . . 0.0 110.991 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.476 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 6.3 tt0 -76.58 -37.55 56.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.298 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.877 ' HB3' HG22 ' A' ' 17' ' ' VAL . 8.0 tt0 -67.28 -40.23 86.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.569 1.168 . . . . 0.0 110.293 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.858 HG13 HD21 ' A' ' 38' ' ' LEU . 9.8 p -70.12 -42.54 79.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.351 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.453 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -64.93 -29.95 70.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 179.973 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.453 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -71.61 -45.44 62.12 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.562 1.164 . . . . 0.0 109.206 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.9 ' CE1' HD11 ' A' ' 9' ' ' ILE . 5.9 t80 -58.9 -53.59 56.69 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.526 1.141 . . . . 0.0 110.957 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' VAL . . . . . 0.447 HG11 HD13 ' A' ' 38' ' ' LEU . 9.7 p -56.48 -49.67 76.29 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.411 0 O-C-N 124.47 1.106 . . . . 0.0 109.249 -179.931 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.443 ' N ' HG13 ' A' ' 26' ' ' VAL . 11.7 p -43.84 -49.17 8.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 110.009 -179.93 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.26 -29.52 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 109.265 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.416 ' N ' ' C ' ' A' ' 27' ' ' SER . 6.2 ttmt -74.34 -76.95 0.12 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.284 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 5.0 mmm180 -133.8 -168.64 2.15 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 110.324 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -151.26 52.81 0.84 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.227 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.532 HG23 ' N ' ' A' ' 33' ' ' LYS . 9.7 tp -101.2 -55.35 6.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.532 ' N ' HG23 ' A' ' 32' ' ' ILE . 3.9 mttt -161.42 39.98 0.14 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.576 1.173 . . . . 0.0 109.331 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.491 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 3.4 p-10 -66.87 -34.37 77.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 32.2 tt0 -65.93 -55.99 14.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.302 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 6.7 tp-100 -55.44 -60.6 3.19 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.581 1.176 . . . . 0.0 110.27 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -51.36 -56.91 10.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 109.279 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.858 HD21 HG13 ' A' ' 22' ' ' VAL . 0.7 OUTLIER -51.32 -33.2 28.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.108 . . . . 0.0 109.298 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -63.44 -48.35 78.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 1.093 . . . . 0.0 110.264 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.0 mp -61.07 -60.63 3.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.31 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.455 HG22 ' CE1' ' A' ' 61' ' ' PHE . 61.4 mt -50.98 -60.42 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.476 ' CB ' ' O ' ' A' ' 38' ' ' LEU . 48.3 t80 -42.57 -61.51 1.21 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.955 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.12 -29.86 58.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.44 1.088 . . . . 0.0 109.267 -179.916 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' SER . . . . . 0.415 ' N ' ' O ' ' A' ' 41' ' ' ILE . 0.2 OUTLIER -66.71 -56.26 11.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 110.06 179.944 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.434 HG22 ' O ' ' A' ' 42' ' ' PHE . 9.6 tp -65.14 -37.88 81.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.452 1.095 . . . . 0.0 109.325 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -55.86 99.85 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 0.0 109.347 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -112.73 -45.77 3.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' ASP . . . . . 0.419 ' OD2' ' ND2' ' A' ' 50' ' ' ASN . 1.0 OUTLIER -66.9 -40.87 87.86 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.334 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 104.8 15.64 19.76 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.501 1.125 . . . . 0.0 110.984 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' ASN . . . . . 0.428 ' OD1' ' N ' ' A' ' 51' ' ' GLY . 12.8 p30 -74.31 -29.23 61.53 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.566 0.804 . . . . 0.0 109.323 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 51' ' ' GLY . . . . . 0.428 ' N ' ' OD1' ' A' ' 50' ' ' ASN . . . 72.96 30.66 63.01 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.424 1.077 . . . . 0.0 111.033 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -126.56 165.4 19.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 0.746 . . . . 0.0 110.279 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.76 HG23 ' HB2' ' A' ' 57' ' ' GLU . 74.1 mt -136.81 119.96 21.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 22.9 p30 -117.19 -177.39 3.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.433 1.083 . . . . 0.0 109.34 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -39.39 -41.29 0.92 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.543 1.152 . . . . 0.0 110.303 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -65.73 -60.61 2.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.56 1.163 . . . . 0.0 109.34 179.94 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.76 ' HB2' HG23 ' A' ' 53' ' ' ILE . 2.2 mm-40 -55.7 -33.91 64.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.336 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.401 ' O ' ' CB ' ' A' ' 61' ' ' PHE . 30.6 t80 -64.02 -58.15 7.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -49.67 -45.16 48.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 0.0 109.272 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 9.5 mttt -67.91 -29.83 69.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.343 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.455 ' CE1' HG22 ' A' ' 41' ' ' ILE . 0.5 OUTLIER -61.77 -56.39 20.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.438 1.086 . . . . 0.0 111.025 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 10.3 t80 -70.25 -31.45 68.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.417 1.073 . . . . 0.0 110.952 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -49.14 -92.94 0.01 OUTLIER Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.466 1.104 . . . . 0.0 111.009 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 179.77 57.3 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.411 0.713 . . . . 0.0 109.937 179.943 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.444 HG23 ' O ' ' A' ' 65' ' ' ILE . 0.4 OUTLIER -95.48 31.67 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.568 1.167 . . . . 0.0 109.296 179.952 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.45 124.11 51.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.588 1.18 . . . . 0.0 110.314 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 169.26 104.33 0.17 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.488 1.117 . . . . 0.0 110.923 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 2.3 pt20 -170.88 167.97 7.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 0.779 . . . . 0.0 110.25 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -96.01 174.66 6.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.095 . . . . 0.0 109.281 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 8.3 mp -84.46 53.54 2.69 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.589 1.181 . . . . 0.0 109.345 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 47.5 p -72.46 -44.92 61.68 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.412 1.07 . . . . 0.0 109.995 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 72' ' ' ASP . . . . . 0.412 ' HA ' ' CG1' ' A' ' 75' ' ' ILE . 6.2 p-10 -50.07 -29.9 9.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -73.82 -40.15 63.55 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.158 . . . . 0.0 109.308 179.937 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 9.9 mmtt -75.21 -59.74 2.61 Favored 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.444 1.09 . . . . 0.0 109.291 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.538 ' O ' HG23 ' A' ' 79' ' ' VAL . 1.3 pp -58.36 -29.73 38.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -69.06 -59.78 5.66 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.481 1.113 . . . . 0.0 110.985 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.704 HD21 ' CE2' ' A' ' 129' ' ' PHE . 10.5 tt -56.21 -32.1 64.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 0.772 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 16.5 ttpt -68.73 -49.79 55.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 79' ' ' VAL . . . . . 0.538 HG23 ' O ' ' A' ' 75' ' ' ILE . 12.8 t -55.04 -48.54 75.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -56.58 -50.42 71.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.334 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.644 ' CE2' HD12 ' A' ' 92' ' ' LEU . 2.5 t80 -56.6 -32.78 65.59 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 1.154 . . . . 0.0 111.025 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.45 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -75.29 -35.43 61.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 179.959 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.14 -47.08 87.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.31 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 38.7 mmt -55.03 -38.09 67.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 111.0 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -78.15 62.31 2.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -87.62 13.42 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.351 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -101.77 -33.06 9.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.577 1.173 . . . . 0.0 109.173 -179.904 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 102.86 89.7 2.11 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.413 1.07 . . . . 0.0 111.026 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -157.47 -48.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 0.749 . . . . 0.0 109.354 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 89.35 20.54 44.79 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.424 1.078 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 9.3 pttt -153.49 156.01 37.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 0.745 . . . . 0.0 109.26 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 92' ' ' LEU . . . . . 0.644 HD12 ' CE2' ' A' ' 81' ' ' TYR . 17.6 mt -120.29 165.24 15.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.349 179.936 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 93' ' ' THR . . . . . 0.523 HG22 ' CD2' ' A' ' 123' ' ' TYR . 1.2 p -120.3 -175.16 2.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.435 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 94' ' ' LYS . . . . . 0.448 ' CE ' ' HB2' ' A' ' 117' ' ' ASP . 86.9 mttt -75.57 -50.02 16.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 109.279 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 95' ' ' GLU . . . . . 0.444 ' O ' HG22 ' A' ' 98' ' ' THR . 8.8 pt-20 -58.03 -36.72 73.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 110.316 179.909 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 96' ' ' GLU . . . . . 0.474 ' OE1' HD23 ' A' ' 92' ' ' LEU . 46.2 mt-10 -69.68 -60.56 2.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 110.35 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 97' ' ' VAL . . . . . 0.472 ' O ' ' CD1' ' A' ' 101' ' ' PHE . 0.3 OUTLIER -48.17 -44.02 12.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.132 . . . . 0.0 109.306 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 98' ' ' THR . . . . . 0.723 ' OG1' ' HB2' ' A' ' 110' ' ' ALA . 0.6 OUTLIER -72.03 -29.57 64.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.445 -179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 4.8 t -67.64 -44.27 78.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.006 179.936 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -75.22 -43.72 50.18 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.959 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.472 ' CD1' ' O ' ' A' ' 97' ' ' VAL . 4.1 m-85 -65.67 -30.43 71.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.145 . . . . 0.0 110.978 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -42.69 -30.98 0.41 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.532 1.145 . . . . 0.0 109.264 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 1.2 mptp? -50.1 -42.22 49.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.109 . . . . 0.0 109.33 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 104' ' ' HIS . . . . . 0.401 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.1 OUTLIER -63.93 -58.74 5.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.097 . . . . 0.0 109.605 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.39 -24.1 4.21 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.439 1.087 . . . . 0.0 111.055 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.625 HG23 ' O ' ' A' ' 106' ' ' ILE . 0.6 OUTLIER -73.44 78.65 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.505 0.767 . . . . 0.0 109.342 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.407 ' HG3' ' N ' ' A' ' 108' ' ' LYS . 2.7 pt-20 -63.1 -30.14 71.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.319 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.1 OUTLIER -43.73 -38.29 3.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 0.0 109.332 179.981 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 109' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -43.92 -30.93 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.35 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.723 ' HB2' ' OG1' ' A' ' 98' ' ' THR . . . -60.62 -47.07 87.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 109.369 179.923 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' A' ' 108' ' ' LYS . 25.8 tt0 -70.21 -31.13 68.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.232 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.63 -48.48 77.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.249 -179.919 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 11.6 p -69.58 -36.38 70.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.602 1.189 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.9 ttt -56.73 -47.31 80.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.136 . . . . 0.0 111.032 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 8.0 mttt -75.27 -30.88 60.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 1.094 . . . . 0.0 109.256 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -57.61 -52.43 65.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 109.287 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 117' ' ' ASP . . . . . 0.448 ' HB2' ' CE ' ' A' ' 94' ' ' LYS . 12.0 t70 -44.07 -65.62 0.49 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 40.45 29.8 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 109.309 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 119' ' ' ASN . . . . . 0.444 ' N ' ' C ' ' A' ' 117' ' ' ASP . 34.0 m120 -107.01 -49.1 3.35 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.474 1.109 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 111.29 62.1 0.48 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.435 1.084 . . . . 0.0 111.026 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 1.6 p-10 -156.31 -47.13 0.07 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.545 0.791 . . . . 0.0 109.296 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 122' ' ' GLY . . . . . 0.416 ' C ' ' CD1' ' A' ' 123' ' ' TYR . . . 88.89 25.98 27.99 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.481 1.113 . . . . 0.0 111.05 -179.916 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.523 ' CD2' HG22 ' A' ' 93' ' ' THR . 36.0 m-85 -146.44 158.97 43.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.578 0.811 . . . . 0.0 110.972 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 124' ' ' ILE . . . . . 0.484 ' CG2' ' N ' ' A' ' 125' ' ' THR . 46.2 mt -144.94 163.53 13.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 125' ' ' THR . . . . . 0.484 ' N ' ' CG2' ' A' ' 124' ' ' ILE . 71.0 p -121.13 172.15 8.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.432 1.082 . . . . 0.0 110.389 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 1.2 pp -67.0 -34.89 78.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.443 1.089 . . . . 0.0 109.299 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -70.21 -46.49 64.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.329 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 49.4 tt0 -64.18 -32.4 73.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 129' ' ' PHE . . . . . 0.704 ' CE2' HD21 ' A' ' 77' ' ' LEU . 12.5 t80 -71.17 -44.58 65.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.938 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 130' ' ' LEU . . . . . 0.811 HD13 ' N ' ' A' ' 131' ' ' GLU . 0.3 OUTLIER -61.24 -56.39 21.14 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.468 1.105 . . . . 0.0 109.276 -179.938 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 131' ' ' GLU . . . . . 0.811 ' N ' HD13 ' A' ' 130' ' ' LEU . 1.2 tt0 -58.32 -43.46 88.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -51.84 -41.85 62.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.954 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -52.05 -29.73 22.52 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.554 1.159 . . . . 0.0 110.012 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.57 1.169 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.1 mtt . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.469 0.176 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.87 -59.11 2.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.11 . . . . 0.0 109.307 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -46.42 -30.04 1.97 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.301 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -58.18 -36.28 72.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.344 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.41 -59.7 3.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.566 ' CZ ' ' HB ' ' A' ' 17' ' ' VAL . 18.7 t80 -49.39 -35.61 19.4 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.555 1.159 . . . . 0.0 110.966 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.3 -38.86 60.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 109.278 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 -60.99 -57.72 11.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.493 HG22 ' O ' ' A' ' 6' ' ' PHE . 0.9 OUTLIER -46.2 -36.54 2.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 109.261 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 38.2 t0 -72.09 73.85 0.92 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.519 1.137 . . . . 0.0 109.333 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 78.2 t -51.25 -42.37 26.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 12.2 m120 -49.19 -38.93 27.53 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.478 1.111 . . . . 0.0 109.352 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 73.4 55.06 6.34 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.498 1.124 . . . . 0.0 111.01 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -109.97 -26.34 9.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.415 0.715 . . . . 0.0 109.286 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 97.95 12.6 45.95 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.529 1.143 . . . . 0.0 110.973 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -132.78 157.63 44.48 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.526 0.78 . . . . 0.0 109.344 179.938 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.566 ' HB ' ' CZ ' ' A' ' 6' ' ' PHE . 1.6 p -119.65 171.54 7.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' SER . . . . . 0.446 ' H ' HG22 ' A' ' 17' ' ' VAL . 25.7 p -132.73 -176.92 4.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.57 1.169 . . . . 0.0 109.965 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.576 ' HB2' ' CZ ' ' A' ' 42' ' ' PHE . 2.0 t80 -71.08 -34.76 71.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.155 . . . . 0.0 110.979 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.1 mt-10 -74.57 -37.0 63.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.569 1.168 . . . . 0.0 110.262 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -73.76 -45.17 53.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.575 1.172 . . . . 0.0 110.328 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.827 HG13 HD21 ' A' ' 38' ' ' LEU . 1.4 p -61.0 -46.71 96.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 109.249 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.44 ' N ' ' CG1' ' A' ' 22' ' ' VAL . 38.6 pttt -64.09 -38.33 90.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -65.77 -38.35 88.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.564 1.165 . . . . 0.0 109.337 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -63.94 -60.29 3.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 111.057 179.937 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' VAL . . . . . 0.641 HG11 HD13 ' A' ' 38' ' ' LEU . 12.7 p -52.4 -42.88 39.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 86.2 p -64.08 -33.31 75.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.006 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.5 ttpp -45.77 -32.57 2.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 0.0 109.326 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -76.19 -69.0 0.53 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.085 . . . . 0.0 109.251 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 13.3 mtp180 -141.62 -166.85 2.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.309 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.29 68.02 1.34 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.583 1.177 . . . . 0.0 109.284 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 19.6 pt -104.17 40.25 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.419 1.074 . . . . 0.0 109.31 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 79.12 36.75 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 0.0 109.292 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.492 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 8.3 p30 -62.1 -28.88 69.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.357 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.79 -56.82 16.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.31 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.415 ' O ' ' N ' ' A' ' 39' ' ' GLN . 8.6 tt0 -66.08 -60.94 2.33 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -43.78 -53.13 6.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.827 HD21 HG13 ' A' ' 22' ' ' VAL . 0.9 OUTLIER -61.17 -36.47 79.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 109.293 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.465 ' O ' ' CB ' ' A' ' 43' ' ' LYS . 3.2 tt0 -61.59 -34.04 74.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 110.329 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.08 -60.77 2.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.58 HG23 ' H ' ' A' ' 42' ' ' PHE . 7.3 tp -56.75 -60.38 2.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.58 ' H ' HG23 ' A' ' 41' ' ' ILE . 68.7 t80 -46.31 -51.77 14.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.122 . . . . 0.0 110.98 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' LYS . . . . . 0.465 ' CB ' ' O ' ' A' ' 39' ' ' GLN . 0.9 OUTLIER -56.23 -34.58 66.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.269 -179.963 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.75 -61.61 1.7 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 109.986 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.715 HG21 ' HA ' ' A' ' 61' ' ' PHE . 2.7 pp -57.38 -44.86 85.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 46' ' ' ASP . . . . . 0.578 ' N ' HD12 ' A' ' 45' ' ' ILE . 24.3 t0 -114.34 100.65 8.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.107 . . . . 0.0 109.314 -179.935 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -121.09 4.97 10.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' ASP . . . . . 0.433 ' O ' ' C ' ' A' ' 49' ' ' GLY . 1.3 p30 -89.26 36.34 0.82 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 49' ' ' GLY . . . . . 0.433 ' C ' ' O ' ' A' ' 48' ' ' ASP . . . 34.73 42.26 0.31 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.487 1.117 . . . . 0.0 111.008 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 50' ' ' ASN . . . . . 0.525 ' ND2' ' O ' ' A' ' 52' ' ' GLU . 47.9 t30 -97.19 -33.33 11.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 0.77 . . . . 0.0 109.288 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 47.76 22.24 1.83 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.464 1.103 . . . . 0.0 111.004 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' GLU . . . . . 0.525 ' O ' ' ND2' ' A' ' 50' ' ' ASN . 4.6 mt-10 -144.63 120.93 10.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 0.766 . . . . 0.0 110.263 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.887 HG22 ' CD ' ' A' ' 57' ' ' GLU . 1.0 OUTLIER -119.95 179.63 2.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 54' ' ' ASP . . . . . 0.408 ' O ' ' N ' ' A' ' 58' ' ' PHE . 2.2 p30 -130.33 -177.09 4.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 1.4 pp0? -52.37 -49.25 64.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 21.2 t30 -66.55 -59.42 3.64 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.478 1.111 . . . . 0.0 109.238 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.887 ' CD ' HG22 ' A' ' 53' ' ' ILE . 2.1 tt0 -50.5 -33.86 22.96 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.616 1.197 . . . . 0.0 110.31 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.408 ' N ' ' O ' ' A' ' 54' ' ' ASP . 38.9 t80 -74.82 -44.94 46.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.971 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.36 -42.45 63.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 -179.929 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.15 -47.97 54.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.254 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.715 ' HA ' HG21 ' A' ' 45' ' ' ILE . 0.0 OUTLIER -52.9 -33.82 52.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 110.975 -179.955 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 33.7 t80 -73.04 -41.36 64.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 110.992 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 63' ' ' GLY . . . . . 0.422 ' O ' ' N ' ' A' ' 65' ' ' ILE . . . -111.66 66.06 0.25 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.485 1.116 . . . . 0.0 111.043 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 9.5 t -67.61 71.35 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.506 0.768 . . . . 0.0 110.011 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.422 ' N ' ' O ' ' A' ' 63' ' ' GLY . 41.1 pt -53.64 -24.55 9.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.574 1.171 . . . . 0.0 109.34 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 69.2 mt-30 -63.17 -57.8 9.33 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 0.0 110.281 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 137.46 172.36 12.51 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.529 1.143 . . . . 0.0 111.008 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 4.2 pt20 -142.6 127.98 18.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 0.75 . . . . 0.0 110.322 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -86.18 159.61 19.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.461 1.1 . . . . 0.0 109.33 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 5.0 mp -128.6 55.38 1.7 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 68.8 p -74.49 -31.68 62.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 110.018 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 72' ' ' ASP . . . . . 0.736 ' HA ' HD12 ' A' ' 75' ' ' ILE . 1.2 m-20 -62.88 -29.96 71.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.426 1.079 . . . . 0.0 109.354 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -62.07 -38.88 90.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.3 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 27.8 mttp -75.12 -38.75 60.97 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.113 . . . . 0.0 109.371 179.941 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.736 HD12 ' HA ' ' A' ' 72' ' ' ASP . 45.2 mt -60.36 -32.14 50.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.419 1.074 . . . . 0.0 109.325 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -65.26 -57.0 12.56 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.515 1.135 . . . . 0.0 111.013 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 5.8 tt -56.41 -34.9 67.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 0.798 . . . . 0.0 109.332 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.62 -50.6 66.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.583 1.177 . . . . 0.0 109.3 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 79' ' ' VAL . . . . . 0.733 HG23 ' O ' ' A' ' 75' ' ' ILE . 63.5 t -51.5 -56.7 4.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.36 -60.13 3.47 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.076 . . . . 0.0 109.397 179.92 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -44.61 -34.46 2.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.092 . . . . 0.0 110.952 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -73.62 -49.73 24.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -52.98 -55.46 23.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 0.0 109.245 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 84' ' ' MET . . . . . 0.722 ' O ' HG23 ' A' ' 86' ' ' VAL . 17.9 mmt -43.13 -54.74 4.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -58.39 94.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 109.322 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.722 HG23 ' O ' ' A' ' 84' ' ' MET . 62.4 t -89.69 -25.28 5.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -54.2 -40.72 67.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.304 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 87.04 90.64 1.0 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.527 1.142 . . . . 0.0 110.952 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -159.72 -48.18 0.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 0.785 . . . . 0.0 109.331 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 101.8 31.87 5.27 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.448 1.093 . . . . 0.0 111.018 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.532 ' C ' HD12 ' A' ' 92' ' ' LEU . 0.1 OUTLIER -148.95 161.23 42.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 0.778 . . . . 0.0 109.324 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 92' ' ' LEU . . . . . 0.532 HD12 ' C ' ' A' ' 91' ' ' LYS . 5.5 mp -139.5 166.24 25.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.275 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 18.7 p -123.28 178.27 5.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 110.43 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.02 -33.45 70.37 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.573 1.171 . . . . 0.0 109.299 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 -75.29 -30.7 60.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.291 -179.938 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 17.5 tt0 -69.24 -46.2 67.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 110.324 179.922 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 97' ' ' VAL . . . . . 0.511 HG11 HG11 ' A' ' 113' ' ' VAL . 1.1 t -72.27 -37.66 59.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.431 1.082 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 98' ' ' THR . . . . . 0.541 ' HA ' ' HB1' ' A' ' 110' ' ' ALA . 1.3 m -63.65 -50.08 70.69 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.427 1.079 . . . . 0.0 110.368 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 8.3 t -68.21 -52.73 30.98 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.532 1.145 . . . . 0.0 109.984 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -44.74 -49.21 10.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.572 1.17 . . . . 0.0 111.028 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.667 ' CE2' ' CG1' ' A' ' 109' ' ' VAL . 11.6 m-85 -75.18 -29.7 60.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.113 . . . . 0.0 111.044 179.931 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 3.9 tptt -49.95 -32.26 14.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -65.29 -32.43 74.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.445 1.09 . . . . 0.0 109.3 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 104' ' ' HIS . . . . . 0.443 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.1 OUTLIER -88.18 -50.67 6.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.434 1.083 . . . . 0.0 109.587 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 123.37 -12.92 8.38 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.562 1.164 . . . . 0.0 110.995 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.706 HG23 ' O ' ' A' ' 106' ' ' ILE . 2.3 tt -72.56 74.93 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.552 0.795 . . . . 0.0 109.325 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.43 ' O ' ' N ' ' A' ' 111' ' ' GLU . 1.4 tt0 -75.09 -30.07 60.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.524 1.14 . . . . 0.0 110.278 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 7.4 mtmt -42.09 -59.64 1.69 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 109.33 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.667 ' CG1' ' CE2' ' A' ' 101' ' ' PHE . 1.0 OUTLIER -54.78 -43.47 67.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.391 179.93 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.541 ' HB1' ' HA ' ' A' ' 98' ' ' THR . . . -61.02 -32.58 72.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.43 ' N ' ' O ' ' A' ' 107' ' ' GLU . 3.7 tt0 -71.87 -39.93 69.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 1.136 . . . . 0.0 110.304 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -72.33 -30.99 65.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.469 1.105 . . . . 0.0 110.346 179.937 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 113' ' ' VAL . . . . . 0.511 HG11 HG11 ' A' ' 97' ' ' VAL . 40.8 t -73.53 -39.06 53.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.379 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.8 ttp -69.89 -38.79 76.46 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.49 1.118 . . . . 0.0 111.043 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 21.4 mttt -75.21 -30.02 60.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.273 -179.937 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.28 -52.54 58.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.326 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 46.3 t0 -70.69 79.97 0.6 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -126.87 24.65 6.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 7.4 p-10 -94.36 33.2 1.43 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.538 1.149 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 50.48 51.57 31.78 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.474 1.109 . . . . 0.0 110.999 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -124.73 -63.99 1.14 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.545 0.791 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 111.21 -30.18 8.17 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.485 1.116 . . . . 0.0 111.024 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 24.3 p90 -133.61 154.78 50.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 0.788 . . . . 0.0 110.976 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 1.4 pp -122.99 170.16 13.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.283 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 62.1 p -122.19 160.99 24.02 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.572 1.17 . . . . 0.0 110.366 -179.925 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 3.5 pp -59.28 -39.04 81.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.155 . . . . 0.0 109.215 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -66.84 -46.51 74.86 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 110.35 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 42.5 tt0 -65.57 -38.72 90.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 110.251 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 62.2 t80 -64.99 -43.33 92.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 111.05 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -61.32 -51.56 68.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.242 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 23.5 mt-10 -60.39 -31.69 70.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 110.28 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 3.7 t80 -57.79 -46.02 85.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 0.0 110.989 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.07 -29.91 60.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.953 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 2.1 tp . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.959 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.469 0.176 . . . . 0.0 111.051 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -40.51 -34.08 0.32 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.588 1.18 . . . . 0.0 109.344 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -56.71 -60.01 4.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.541 1.15 . . . . 0.0 110.302 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.439 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -74.96 -51.29 14.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.406 ' C ' ' O ' ' A' ' 4' ' ' ALA . 1.6 mm? -40.05 -58.76 1.37 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.857 ' CE2' HG23 ' A' ' 17' ' ' VAL . 0.9 OUTLIER -44.21 -38.73 3.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 0.0 111.03 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.3 OUTLIER -73.52 -43.81 59.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.358 179.932 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 12.3 tt0 -50.94 -54.67 22.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.31 179.934 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -57.35 -29.25 32.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 0.0 109.315 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 22.9 t70 -83.46 49.63 1.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 109.256 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.616 HG23 ' H ' ' A' ' 12' ' ' ASN . 2.2 m -41.13 -61.69 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.363 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ASN . . . . . 0.616 ' H ' HG23 ' A' ' 11' ' ' VAL . 0.1 OUTLIER -35.39 -47.42 0.43 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.29 179.956 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 91.27 104.32 1.35 Allowed Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.492 1.12 . . . . 0.0 111.009 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -154.02 -45.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 0.749 . . . . 0.0 109.31 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 107.26 27.76 5.18 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.46 1.1 . . . . 0.0 111.001 -179.939 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.616 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -149.38 161.83 41.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.446 0.733 . . . . 0.0 109.275 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.857 HG23 ' CE2' ' A' ' 6' ' ' PHE . 21.3 t -119.52 157.24 21.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 25.0 p -125.25 162.49 24.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.417 1.073 . . . . 0.0 110.035 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.434 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 21.2 p90 -50.9 -33.62 24.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.538 1.149 . . . . 0.0 111.021 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.434 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 10.9 tt0 -75.35 -46.88 30.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 110.325 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -68.61 -33.05 73.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 110.266 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 1.07 ' CG1' HD11 ' A' ' 38' ' ' LEU . 0.3 OUTLIER -70.5 -41.56 78.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.237 -179.956 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.455 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.1 OUTLIER -69.92 -29.97 67.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.087 . . . . 0.0 109.301 -179.938 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.455 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -75.59 -40.42 56.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 8.7 t80 -61.84 -52.32 64.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 110.958 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 7.8 p -63.48 -45.33 98.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.33 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.412 ' C ' ' N ' ' A' ' 29' ' ' LYS . 43.9 t -51.91 -47.63 64.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.098 . . . . 0.0 109.981 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 7.0 mttt -40.49 -31.74 0.16 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 109.332 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.412 ' N ' ' C ' ' A' ' 27' ' ' SER . 0.0 OUTLIER -75.13 -73.66 0.24 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.145 . . . . 0.0 109.267 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 1.3 mmt-85 -130.33 -168.32 1.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.258 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.08 51.35 1.22 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 1.014 HD11 HD11 ' A' ' 75' ' ' ILE . 0.6 OUTLIER -94.93 56.83 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.213 -179.924 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 51.0 mmtt 66.26 36.01 5.65 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.478 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 7.3 p30 -61.92 -29.36 70.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 109.311 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -52.27 -59.98 3.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.413 1.07 . . . . 0.0 110.308 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.407 ' O ' ' C ' ' A' ' 37' ' ' LEU . 29.7 tp60 -73.47 -58.83 3.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 110.344 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 36' ' ' GLN . 3.1 tt -39.25 -46.06 1.47 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 1.07 HD11 ' CG1' ' A' ' 22' ' ' VAL . 3.3 tm? -67.65 -57.46 6.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.446 1.091 . . . . 0.0 109.278 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 23.1 tm0? -39.77 -54.97 2.03 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.113 . . . . 0.0 110.295 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 tt -59.64 -59.41 5.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.606 HG22 ' N ' ' A' ' 42' ' ' PHE . 0.2 OUTLIER -39.78 -60.63 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.346 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.606 ' N ' HG22 ' A' ' 41' ' ' ILE . 8.6 t80 -48.53 -60.64 2.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 110.982 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.36 -30.24 2.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.081 . . . . 0.0 109.292 -179.908 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.62 -50.15 16.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.485 1.115 . . . . 0.0 109.979 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 5.5 mm -69.34 -60.65 2.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.074 . . . . 0.0 109.306 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' ASP . . . . . 0.442 ' N ' ' O ' ' A' ' 42' ' ' PHE . 0.4 OUTLIER -73.4 92.88 1.88 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 0.0 109.251 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -109.06 -2.69 17.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -86.45 -10.54 53.99 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.441 1.088 . . . . 0.0 109.247 -179.912 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 69.96 52.16 20.41 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.563 1.164 . . . . 0.0 111.017 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' ASN . . . . . 0.498 ' ND2' ' O ' ' A' ' 52' ' ' GLU . 9.9 t30 -97.54 -37.63 9.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.405 0.709 . . . . 0.0 109.31 -179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 87.68 -22.07 19.18 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.423 1.077 . . . . 0.0 111.036 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' GLU . . . . . 0.498 ' O ' ' ND2' ' A' ' 50' ' ' ASN . 1.5 mt-10 -128.73 -174.23 3.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.477 0.751 . . . . 0.0 110.31 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.665 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.6 OUTLIER -153.34 179.57 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 109.299 179.979 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 33.0 p30 -123.25 -173.94 2.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 20.1 pt20 -61.9 -33.58 74.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.565 1.166 . . . . 0.0 110.303 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -65.73 -61.41 2.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.665 ' CD ' HG22 ' A' ' 53' ' ' ILE . 40.7 mt-10 -52.2 -38.4 57.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.125 . . . . 0.0 110.252 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 49.3 t80 -68.07 -44.93 75.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 111.032 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.94 -43.53 66.37 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.929 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.52 -31.57 62.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.594 1.184 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.454 ' O ' HG23 ' A' ' 65' ' ' ILE . 23.6 t80 -58.58 -42.66 88.54 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.534 1.146 . . . . 0.0 110.978 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 62' ' ' TYR . . . . . 0.503 ' O ' ' C ' ' A' ' 63' ' ' GLY . 3.7 t80 -59.73 -28.81 67.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 110.98 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 63' ' ' GLY . . . . . 0.503 ' C ' ' O ' ' A' ' 62' ' ' TYR . . . -29.19 -75.49 0.03 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.414 1.071 . . . . 0.0 111.041 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 4.7 p -178.57 45.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 0.78 . . . . 0.0 109.99 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.454 HG23 ' O ' ' A' ' 61' ' ' PHE . 2.7 pp -51.53 -34.48 15.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 66' ' ' GLN . . . . . 0.413 ' N ' HD12 ' A' ' 65' ' ' ILE . 0.1 OUTLIER -73.87 108.53 6.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 110.338 179.948 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -148.8 82.51 0.19 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.486 1.116 . . . . 0.0 110.967 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 4.6 tt0 -159.5 135.47 8.76 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.528 0.781 . . . . 0.0 110.355 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 3.4 p30 -128.63 127.42 42.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.292 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -179.7 -61.63 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.32 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.451 ' O ' ' N ' ' A' ' 74' ' ' LYS . 86.1 p -47.53 -42.41 23.3 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 110.006 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -43.64 -29.65 0.52 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.425 1.078 . . . . 0.0 109.311 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 16.8 t70 -70.13 -48.08 59.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 74' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 71' ' ' SER . 13.5 mmtt -72.63 -32.16 65.69 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.56 1.163 . . . . 0.0 109.355 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 1.014 HD11 HD11 ' A' ' 32' ' ' ILE . 80.9 mt -60.55 -29.66 45.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.456 1.097 . . . . 0.0 109.324 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -66.2 -57.35 10.68 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.483 1.115 . . . . 0.0 110.979 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.604 HD21 ' HE2' ' A' ' 129' ' ' PHE . 6.7 tt -60.72 -29.77 69.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 0.757 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.76 -42.07 70.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.383 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 2.2 t -63.73 -39.09 84.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 0.0 109.268 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.27 -56.5 10.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.749 ' CZ ' ' CE2' ' A' ' 129' ' ' PHE . 0.2 OUTLIER -50.4 -48.47 56.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 110.978 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.472 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -65.78 -36.18 82.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.554 1.159 . . . . 0.0 109.316 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.9 tt -60.77 -35.23 75.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.942 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 84' ' ' MET . . . . . 0.536 ' HG2' ' CD2' ' A' ' 100' ' ' PHE . 0.0 OUTLIER -64.65 -54.18 35.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.992 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.9 t0 -57.83 93.05 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 8.5 p -84.44 -8.81 11.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -70.83 -30.58 67.05 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 0.0 109.388 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 77.63 87.73 0.39 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.484 1.115 . . . . 0.0 110.963 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -158.36 -48.99 0.06 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.533 0.784 . . . . 0.0 109.34 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 108.15 38.42 1.98 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.543 1.152 . . . . 0.0 111.002 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -149.48 170.35 18.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 0.771 . . . . 0.0 109.246 -179.921 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 92' ' ' LEU . . . . . 0.497 HD13 ' CD2' ' A' ' 81' ' ' TYR . 0.2 OUTLIER -151.96 158.06 42.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 109.326 -179.952 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 93' ' ' THR . . . . . 0.43 HG22 ' CD2' ' A' ' 123' ' ' TYR . 6.5 p -120.47 172.33 7.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.45 1.094 . . . . 0.0 110.395 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 94' ' ' LYS . . . . . 0.416 ' O ' ' HB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -64.24 -37.31 87.02 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.74 -34.25 69.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.153 . . . . 0.0 110.249 -179.933 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -72.53 -56.23 5.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 110.225 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 97' ' ' VAL . . . . . 0.5 HG11 HG21 ' A' ' 113' ' ' VAL . 0.5 OUTLIER -53.7 -46.99 62.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 98' ' ' THR . . . . . 0.919 ' OG1' ' HB2' ' A' ' 110' ' ' ALA . 2.6 t -69.63 -29.76 67.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.423 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.64 -48.99 75.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.157 . . . . 0.0 110.003 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 100' ' ' PHE . . . . . 0.536 ' CD2' ' HG2' ' A' ' 84' ' ' MET . 6.8 m-85 -75.4 -38.21 60.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.627 ' HD2' HG11 ' A' ' 109' ' ' VAL . 3.5 m-30 -66.29 -29.71 69.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 110.942 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 5.7 tttt -45.19 -39.7 6.5 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 4.2 mttm -49.34 -39.15 30.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.56 1.163 . . . . 0.0 109.345 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 104' ' ' HIS . . . . . 0.433 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.2 OUTLIER -65.82 -60.29 3.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.589 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 105' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 107' ' ' GLU . . . 133.47 -35.96 2.2 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.537 1.148 . . . . 0.0 110.943 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.823 ' O ' HG12 ' A' ' 109' ' ' VAL . 3.2 tp -64.56 77.97 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.469 0.747 . . . . 0.0 109.28 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.451 ' N ' ' O ' ' A' ' 105' ' ' GLY . 0.3 OUTLIER -67.01 -30.3 70.37 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 110.28 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.438 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.4 OUTLIER -43.61 -38.37 2.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.314 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.823 HG12 ' O ' ' A' ' 106' ' ' ILE . 14.9 p -46.17 -39.25 3.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.409 1.068 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.919 ' HB2' ' OG1' ' A' ' 98' ' ' THR . . . -59.05 -41.08 87.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.442 1.089 . . . . 0.0 109.242 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.438 ' N ' ' O ' ' A' ' 108' ' ' LYS . 2.7 tt0 -69.51 -31.88 70.4 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.522 1.139 . . . . 0.0 110.328 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.09 -36.14 66.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.298 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 113' ' ' VAL . . . . . 0.5 HG21 HG11 ' A' ' 97' ' ' VAL . 3.0 t -75.07 -31.92 25.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.557 1.16 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.2 -39.11 65.82 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.431 1.082 . . . . 0.0 111.037 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -75.31 -33.8 61.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 116' ' ' ALA . . . . . 0.426 ' HB1' ' CE2' ' A' ' 132' ' ' PHE . . . -61.44 -53.37 57.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 117' ' ' ASP . . . . . 0.532 ' OD1' ' ND2' ' A' ' 119' ' ' ASN . 5.4 t70 -69.05 76.85 0.33 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -93.6 46.97 1.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.573 1.171 . . . . 0.0 109.282 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 119' ' ' ASN . . . . . 0.532 ' ND2' ' OD1' ' A' ' 117' ' ' ASP . 16.8 m-20 -106.9 -57.94 2.0 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.272 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 125.89 54.54 0.16 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.461 1.101 . . . . 0.0 111.037 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 8.8 p-10 -143.87 -49.11 0.29 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.56 0.8 . . . . 0.0 109.233 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 93.84 15.84 47.53 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.567 1.167 . . . . 0.0 110.983 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.436 ' C ' HG23 ' A' ' 124' ' ' ILE . 10.4 m-85 -128.72 168.48 15.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 0.784 . . . . 0.0 111.017 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 124' ' ' ILE . . . . . 0.436 HG23 ' C ' ' A' ' 123' ' ' TYR . 37.5 pt -152.95 176.86 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 3.1 p -132.44 -174.07 3.35 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 0.0 110.377 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 4.0 mp -74.92 -57.03 4.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 109.339 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 2.9 tm-20 -59.44 -47.32 85.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.394 179.918 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 128' ' ' GLU . . . . . 0.404 ' O ' ' HG3' ' A' ' 131' ' ' GLU . 30.2 tt0 -56.56 -39.85 74.15 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 110.289 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 129' ' ' PHE . . . . . 0.749 ' CE2' ' CZ ' ' A' ' 81' ' ' TYR . 38.8 t80 -71.15 -31.07 67.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.499 1.124 . . . . 0.0 111.003 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 10.0 tt -68.96 -60.2 2.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 131' ' ' GLU . . . . . 0.464 ' O ' ' N ' ' A' ' 134' ' ' LEU . 1.1 pp20? -51.79 -51.5 55.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.113 . . . . 0.0 110.245 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 132' ' ' PHE . . . . . 0.441 ' N ' ' OE1' ' A' ' 131' ' ' GLU . 0.2 OUTLIER -40.77 -36.75 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.996 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 16.2 t -53.45 -41.95 66.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.562 1.164 . . . . 0.0 110.059 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 134' ' ' LEU . . . . . 0.464 ' N ' ' O ' ' A' ' 131' ' ' GLU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.71 ' HA ' ' HB3' ' A' ' 4' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 CA-C-O 120.591 0.234 . . . . 0.0 111.053 . . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -45.86 -59.74 2.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.427 1.08 . . . . 0.0 109.251 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -74.02 -37.72 64.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 110.346 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.71 ' HB3' ' HA ' ' A' ' 1' ' ' MET . . . -53.08 -54.05 41.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.38 179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.4 mp -42.24 -60.0 1.61 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.097 . . . . 0.0 109.303 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.926 ' CZ ' HG21 ' A' ' 17' ' ' VAL . 2.7 t80 -47.01 -32.42 3.92 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.512 1.133 . . . . 0.0 110.941 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -75.05 -52.29 11.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -46.19 -54.22 9.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.445 1.091 . . . . 0.0 110.237 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.486 HG12 ' CD2' ' A' ' 25' ' ' PHE . 1.7 mp -53.11 -35.13 22.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.436 1.085 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.9 t0 -72.31 60.33 0.44 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.274 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 79.1 t -45.49 -32.93 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.566 1.166 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.7 m120 -53.26 -58.15 8.08 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.12 46.05 2.29 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.545 1.153 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -109.74 -32.5 7.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 0.726 . . . . 0.0 109.349 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 92.05 35.96 6.52 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.545 1.153 . . . . 0.0 110.938 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -145.42 162.78 36.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 0.759 . . . . 0.0 109.32 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.926 HG21 ' CZ ' ' A' ' 6' ' ' PHE . 2.1 t -128.27 163.63 32.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' SER . . . . . 0.492 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 9.2 p -132.83 162.98 30.11 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.465 1.103 . . . . 0.0 109.993 179.903 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.545 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 44.3 p90 -49.64 -41.71 43.19 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.598 1.186 . . . . 0.0 111.004 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.545 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 0.6 OUTLIER -73.36 -33.36 65.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 110.319 179.957 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -73.93 -48.42 30.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.26 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.931 HG22 HD11 ' A' ' 38' ' ' LEU . 14.9 p -58.01 -50.8 76.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.481 ' N ' HG13 ' A' ' 22' ' ' VAL . 16.3 ptpt -59.32 -44.72 92.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.143 . . . . 0.0 109.296 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.417 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -59.73 -38.01 80.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' PHE . . . . . 0.486 ' CD2' HG12 ' A' ' 9' ' ' ILE . 26.5 t80 -64.58 -59.32 4.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 111.009 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' VAL . . . . . 0.524 HG22 ' HG3' ' A' ' 30' ' ' ARG . 0.3 OUTLIER -56.11 -37.93 51.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.457 ' HB3' HG22 ' A' ' 32' ' ' ILE . 42.3 m -59.47 -31.32 69.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.522 1.139 . . . . 0.0 110.01 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -62.08 -30.01 70.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.157 . . . . 0.0 109.289 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.0 mttt -118.36 20.16 13.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 0.0 109.358 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.524 ' HG3' HG22 ' A' ' 26' ' ' VAL . 0.4 OUTLIER -147.97 -171.89 3.93 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.527 1.142 . . . . 0.0 110.302 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.574 ' O ' ' N ' ' A' ' 33' ' ' LYS . . . -97.27 107.03 19.46 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.503 ' O ' ' HB3' ' A' ' 33' ' ' LYS . 1.0 OUTLIER -33.61 92.85 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.329 179.958 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.574 ' N ' ' O ' ' A' ' 31' ' ' ALA . 0.0 OUTLIER 178.91 -33.55 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.335 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.455 ' N ' ' HG3' ' A' ' 33' ' ' LYS . 36.3 t30 -48.16 -28.34 2.9 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.558 1.161 . . . . 0.0 109.307 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.506 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 6.4 pt-20 -37.98 -32.7 0.07 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.548 1.155 . . . . 0.0 110.258 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 34' ' ' ASN . 2.3 tt0 -67.83 -61.25 1.96 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 110.294 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 5.1 mp -63.39 -59.04 5.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.545 1.153 . . . . 0.0 109.298 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.931 HD11 HG22 ' A' ' 22' ' ' VAL . 1.7 tt -43.04 -59.3 2.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.435 1.085 . . . . 0.0 109.326 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.515 ' N ' HD23 ' A' ' 38' ' ' LEU . 2.7 tt0 -45.67 -56.94 4.64 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.474 1.109 . . . . 0.0 110.261 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.15 -48.88 4.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.081 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 5.6 mt -65.19 -57.0 12.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.488 1.118 . . . . 0.0 109.26 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' PHE . . . . . . . . . . . . . 52.4 t80 -39.56 -59.02 1.18 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 111.018 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 43.1 mtpt -55.97 -50.76 69.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.564 1.165 . . . . 0.0 109.286 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 19.7 m -46.18 -47.66 17.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 109.991 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.453 ' O ' ' N ' ' A' ' 47' ' ' ALA . 18.2 mm -75.31 -59.04 3.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 46' ' ' ASP . . . . . 0.407 ' C ' ' O ' ' A' ' 45' ' ' ILE . 20.5 t0 -40.03 97.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.35 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -89.83 -18.37 26.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.5 t0 -74.68 -40.8 61.17 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.433 1.083 . . . . 0.0 109.285 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 82.45 15.89 72.65 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.502 1.126 . . . . 0.0 110.983 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' ASN . . . . . 0.436 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 8.1 p-10 -80.72 -12.13 59.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.55 0.794 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 78.51 -3.08 64.51 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.522 1.139 . . . . 0.0 110.999 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -124.9 170.28 11.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 0.773 . . . . 0.0 110.234 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.934 HG22 ' CD ' ' A' ' 57' ' ' GLU . 1.3 pp -152.31 -178.77 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 0.0 109.284 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -119.92 -175.26 2.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 31.6 mt-30 -56.66 -55.67 31.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -59.47 -59.63 5.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 109.33 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.934 ' CD ' HG22 ' A' ' 53' ' ' ILE . 1.7 tt0 -48.24 -35.81 12.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.135 . . . . 0.0 110.24 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.737 ' CG ' ' CZ ' ' A' ' 6' ' ' PHE . 28.1 t80 -73.14 -43.32 61.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 110.966 -179.945 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.74 -43.29 68.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.73 -50.04 47.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -53.48 -31.38 45.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.581 1.176 . . . . 0.0 111.053 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 27.8 t80 -61.74 -43.7 98.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.443 1.089 . . . . 0.0 110.98 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 63' ' ' GLY . . . . . 0.405 ' O ' ' N ' ' A' ' 65' ' ' ILE . . . -72.23 -46.51 34.24 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.529 1.143 . . . . 0.0 111.025 179.94 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 64' ' ' SER . . . . . 0.451 ' HB2' HD11 ' A' ' 45' ' ' ILE . 84.2 p -70.65 61.13 0.24 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 0.762 . . . . 0.0 110.037 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.405 ' N ' ' O ' ' A' ' 63' ' ' GLY . 24.5 pt -116.9 49.86 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 109.334 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -103.35 121.3 42.48 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 110.317 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 146.92 78.53 0.03 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.445 1.091 . . . . 0.0 110.991 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -137.41 106.2 5.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 0.742 . . . . 0.0 110.257 -179.934 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -164.58 94.22 0.69 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.611 1.195 . . . . 0.0 109.319 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -174.05 -66.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 7.1 m -75.17 -42.53 55.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.426 1.079 . . . . 0.0 109.949 -179.935 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -54.55 -30.28 53.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.357 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -65.12 -42.69 93.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.086 . . . . 0.0 109.347 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 74' ' ' LYS . . . . . 0.485 ' HE2' HD11 ' A' ' 130' ' ' LEU . 0.2 OUTLIER -75.13 -34.92 61.7 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.519 1.137 . . . . 0.0 109.316 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 21.8 mt -67.65 -48.09 77.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.555 1.16 . . . . 0.0 109.272 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -57.57 -55.51 30.08 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.539 1.149 . . . . 0.0 111.012 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.1 tp -51.75 -52.21 50.4 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.504 0.767 . . . . 0.0 109.353 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -51.97 -53.49 40.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.113 . . . . 0.0 109.355 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 9.5 t -48.34 -47.46 14.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.337 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 80' ' ' LEU . . . . . 0.413 ' O ' ' N ' ' A' ' 83' ' ' LEU . 1.0 OUTLIER -58.66 -54.61 45.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.349 179.96 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.774 ' CE2' ' CD2' ' A' ' 129' ' ' PHE . 0.3 OUTLIER -45.61 -45.84 14.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 111.022 179.904 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.501 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -71.2 -29.74 65.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 -179.981 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.413 ' N ' ' O ' ' A' ' 80' ' ' LEU . 2.7 tt -64.19 -35.91 82.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 109.301 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 84' ' ' MET . . . . . 0.485 ' O ' HG23 ' A' ' 86' ' ' VAL . 0.0 OUTLIER -74.97 -39.37 61.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 111.052 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -69.18 93.16 0.59 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.485 HG23 ' O ' ' A' ' 84' ' ' MET . 39.7 t -105.13 49.14 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 109.32 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -135.43 -46.85 0.69 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.22 -179.924 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 105.5 78.26 1.18 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.487 1.117 . . . . 0.0 110.992 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -147.21 -47.06 0.17 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 0.751 . . . . 0.0 109.265 -179.933 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 92.22 34.66 7.01 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.506 1.129 . . . . 0.0 111.007 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -152.11 179.25 8.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 0.748 . . . . 0.0 109.332 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 92' ' ' LEU . . . . . 0.52 ' N ' ' CD1' ' A' ' 92' ' ' LEU . 0.0 OUTLIER -159.98 165.6 31.68 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.483 1.115 . . . . 0.0 109.339 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 11.2 p -119.91 160.43 22.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.094 . . . . 0.0 110.391 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 94' ' ' LYS . . . . . 0.467 ' HG3' HG13 ' A' ' 113' ' ' VAL . 2.2 ttpp -54.33 -32.5 56.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -75.36 -33.24 61.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.112 . . . . 0.0 110.292 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 25.1 tt0 -68.77 -49.11 61.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 110.275 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 97' ' ' VAL . . . . . 0.483 ' HB ' HD23 ' A' ' 92' ' ' LEU . 0.5 OUTLIER -66.49 -44.24 90.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.577 1.173 . . . . 0.0 109.33 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 98' ' ' THR . . . . . 0.423 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 1.8 m -58.49 -39.22 79.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.386 1.054 . . . . 0.0 110.419 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 62.9 p -69.06 -40.3 78.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.018 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 21.7 t80 -62.46 -46.27 89.27 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 1.125 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.575 ' CG ' HG11 ' A' ' 109' ' ' VAL . 18.0 m-85 -75.05 -29.56 60.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.085 . . . . 0.0 110.997 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 102' ' ' LYS . . . . . 0.4 ' O ' ' C ' ' A' ' 103' ' ' LYS . 1.1 ttpt -39.98 -31.91 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.248 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 103' ' ' LYS . . . . . 0.424 ' N ' ' C ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -40.02 -43.32 1.54 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 109.333 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 104' ' ' HIS . . . . . 0.496 ' HB3' HG23 ' A' ' 106' ' ' ILE . 0.0 OUTLIER -93.66 -30.62 14.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 109.625 179.942 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 84.96 25.01 42.53 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.463 1.102 . . . . 0.0 111.028 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.496 HG23 ' HB3' ' A' ' 104' ' ' HIS . 0.1 OUTLIER -77.03 67.42 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.504 0.767 . . . . 0.0 109.257 -179.934 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.627 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.1 OUTLIER -40.69 -29.67 0.1 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.146 . . . . 0.0 110.304 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.409 ' N ' ' C ' ' A' ' 106' ' ' ILE . 4.0 tppt? -47.32 -55.94 7.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.284 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.575 HG11 ' CG ' ' A' ' 101' ' ' PHE . 0.8 OUTLIER -51.69 -38.87 22.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.627 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -58.03 -41.22 82.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -69.39 -34.82 75.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.477 1.111 . . . . 0.0 110.254 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 14.3 mm100 -63.66 -50.02 70.94 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.504 1.127 . . . . 0.0 110.286 -179.91 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 113' ' ' VAL . . . . . 0.467 HG13 ' HG3' ' A' ' 94' ' ' LYS . 7.1 p -66.01 -35.37 74.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.477 1.111 . . . . 0.0 109.233 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 7.1 ttp -62.68 -40.73 98.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.569 1.168 . . . . 0.0 111.039 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 6.2 mmtt -75.34 -30.51 60.3 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 0.0 109.294 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -63.05 -43.55 98.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.297 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 9.0 t0 -93.93 81.84 4.2 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.446 1.091 . . . . 0.0 109.317 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -99.72 26.79 5.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -91.34 -53.82 4.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.342 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 131.25 -29.31 3.5 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.526 1.141 . . . . 0.0 110.959 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -46.95 -65.49 0.56 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 0.775 . . . . 0.0 109.326 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 106.82 26.42 5.82 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.499 1.124 . . . . 0.0 111.004 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.423 ' O ' ' CD1' ' A' ' 123' ' ' TYR . 0.2 OUTLIER -148.76 159.89 43.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 0.743 . . . . 0.0 110.974 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 124' ' ' ILE . . . . . 0.441 ' O ' HD13 ' A' ' 92' ' ' LEU . 91.1 mt -146.41 162.3 9.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 109.332 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 125' ' ' THR . . . . . 0.439 ' N ' ' CG2' ' A' ' 124' ' ' ILE . 30.7 p -122.17 175.19 6.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 110.413 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 7.1 mp -67.15 -36.57 82.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 9.2 mm-40 -68.34 -47.19 68.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 64.9 tt0 -68.6 -34.71 76.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.165 . . . . 0.0 110.257 -179.902 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 129' ' ' PHE . . . . . 0.774 ' CD2' ' CE2' ' A' ' 81' ' ' TYR . 39.5 t80 -70.41 -33.77 71.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 111.041 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 130' ' ' LEU . . . . . 0.485 HD11 ' HE2' ' A' ' 74' ' ' LYS . 8.5 tt -74.55 -53.7 8.92 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.543 1.152 . . . . 0.0 109.275 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -61.56 -29.65 70.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 110.351 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 26.8 t80 -65.71 -29.69 70.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.147 . . . . 0.0 110.93 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -73.52 -29.78 62.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.967 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 1.4 mp . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.968 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.0 mtt . . . . . 0 N--CA 1.452 -0.35 0 CA-C-O 120.515 0.198 . . . . 0.0 111.034 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -40.6 -37.19 0.68 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.427 1.08 . . . . 0.0 109.314 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 11.0 pt-20 -41.15 -45.92 2.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.453 1.096 . . . . 0.0 110.32 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -68.59 -50.37 52.12 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.552 1.157 . . . . 0.0 109.26 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 8' ' ' GLU . 4.5 mm? -44.12 -57.87 3.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.85 ' CZ ' HG11 ' A' ' 17' ' ' VAL . 0.1 OUTLIER -39.74 -36.31 0.41 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 111.009 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.8 tmtt? -76.35 -46.23 28.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 109.26 -179.945 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' GLU . . . . . 0.438 ' N ' ' O ' ' A' ' 5' ' ' LEU . 11.9 tt0 -58.24 -60.81 3.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.304 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -45.22 -30.87 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.249 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.456 ' OD2' ' N ' ' A' ' 16' ' ' ALA . 1.0 OUTLIER -76.26 75.81 3.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.372 179.973 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 68.2 t -63.93 -35.24 72.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 13.5 m120 -46.63 -43.92 17.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 90.84 43.34 4.81 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.464 1.102 . . . . 0.0 110.957 179.956 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -115.04 -41.82 3.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 0.75 . . . . 0.0 109.332 179.95 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 91.96 36.31 6.42 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.507 1.129 . . . . 0.0 111.012 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.456 ' N ' ' OD2' ' A' ' 10' ' ' ASP . . . -136.82 157.15 47.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 0.765 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' VAL . . . . . 0.85 HG11 ' CZ ' ' A' ' 6' ' ' PHE . 29.7 m -127.59 -170.61 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' SER . . . . . 0.748 ' O ' HG23 ' A' ' 22' ' ' VAL . 18.7 p -157.29 168.3 27.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 109.991 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' TYR . . . . . 0.59 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 51.3 p90 -47.64 -45.93 28.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.951 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.59 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 1.6 tt0 -72.28 -43.27 64.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.492 1.12 . . . . 0.0 110.305 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -63.43 -30.05 71.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 110.324 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.777 HG12 HD11 ' A' ' 38' ' ' LEU . 73.1 t -72.98 -60.47 2.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 109.269 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.629 ' HB3' HD22 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -56.85 -29.69 63.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.287 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.411 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -70.41 -45.16 66.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.341 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 24.1 t80 -57.7 -55.73 31.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.953 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 9.7 p -64.5 -31.49 53.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.347 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' SER . . . . . 0.44 ' C ' ' N ' ' A' ' 29' ' ' LYS . 0.2 OUTLIER -45.45 -42.08 10.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.954 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 27' ' ' SER . 5.4 tmtt? -40.33 -29.9 0.09 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.558 1.161 . . . . 0.0 109.294 -179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 27' ' ' SER . 5.5 tttp -81.08 -80.34 0.15 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.403 ' HG2' ' C ' ' A' ' 29' ' ' LYS . 9.8 mmt180 -141.96 -171.55 3.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.36 53.15 1.19 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ILE . . . . . 0.787 HG23 ' O ' ' A' ' 32' ' ' ILE . 0.1 OUTLIER -87.84 61.39 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.441 1.088 . . . . 0.0 109.329 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.6 mmtt 60.11 35.65 21.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.303 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.451 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 2.2 t-20 -75.13 -28.59 60.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 109.325 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.4 ' O ' ' HB2' ' A' ' 39' ' ' GLN . 5.0 tt0 -61.66 -56.1 23.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 110.272 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 28.4 tt0 -51.91 -61.9 1.97 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.18 -60.6 3.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.253 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.777 HD11 HG12 ' A' ' 22' ' ' VAL . 1.1 tt -46.65 -30.13 2.19 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.392 1.058 . . . . 0.0 109.306 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' GLN . . . . . 0.4 ' HB2' ' O ' ' A' ' 35' ' ' GLU . 0.5 OUTLIER -67.27 -52.07 45.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 110.218 -179.952 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.68 -54.97 30.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.584 1.177 . . . . 0.0 109.301 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.529 HG23 ' N ' ' A' ' 42' ' ' PHE . 8.3 tp -58.61 -58.5 6.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 42' ' ' PHE . . . . . 0.584 ' CE2' ' N ' ' A' ' 19' ' ' TYR . 31.3 t80 -41.39 -61.04 1.12 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.503 1.127 . . . . 0.0 111.02 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 4.1 tttt -47.43 -57.32 5.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.416 1.073 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -44.12 -39.04 4.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 110.004 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.678 HG21 ' HB2' ' A' ' 61' ' ' PHE . 36.5 mm -75.21 -56.04 9.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 0.0 109.352 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -104.73 98.47 8.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.588 1.18 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -127.6 10.51 6.65 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.446 1.091 . . . . 0.0 109.35 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -89.49 35.65 0.82 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.514 1.134 . . . . 0.0 109.274 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 48.44 35.51 15.57 Favored Glycine 0 CA--C 1.528 0.895 0 O-C-N 124.547 1.155 . . . . 0.0 111.063 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 4.3 t-20 -86.77 -47.93 8.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.398 0.705 . . . . 0.0 109.297 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 86.71 -24.21 9.1 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.428 1.08 . . . . 0.0 110.991 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -126.82 178.0 6.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.573 0.808 . . . . 0.0 110.294 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.531 ' CD1' HG23 ' A' ' 17' ' ' VAL . 0.3 OUTLIER -146.79 174.83 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 179.953 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.6 p30 -119.65 -174.75 2.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 11.2 mt-30 -58.26 -58.32 9.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 110.308 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -53.58 -59.75 4.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.289 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -49.23 -38.84 27.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 1.157 . . . . 0.0 110.309 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.798 ' CD2' ' CE2' ' A' ' 6' ' ' PHE . 4.6 t80 -70.34 -44.64 67.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 110.999 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.35 -45.37 65.68 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.447 1.092 . . . . 0.0 109.254 -179.9 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.3 mmtt -69.35 -52.08 30.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.302 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.678 ' HB2' HG21 ' A' ' 45' ' ' ILE . 0.1 OUTLIER -46.74 -41.28 14.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.115 . . . . 0.0 111.028 179.923 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 62' ' ' TYR . . . . . 0.412 ' N ' ' CD1' ' A' ' 61' ' ' PHE . 2.5 t80 -49.99 -34.31 20.65 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 1.142 . . . . 0.0 111.002 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 164.14 84.17 0.05 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.503 1.127 . . . . 0.0 111.024 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 64' ' ' SER . . . . . 0.458 ' C ' HG22 ' A' ' 65' ' ' ILE . 0.6 OUTLIER -38.99 -58.54 1.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 0.766 . . . . 0.0 110.004 179.963 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.458 HG22 ' C ' ' A' ' 64' ' ' SER . 0.2 OUTLIER -179.83 -40.34 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.412 1.07 . . . . 0.0 109.327 -179.977 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -160.06 -177.58 6.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.139 . . . . 0.0 110.321 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -106.67 -157.96 21.48 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.471 1.107 . . . . 0.0 111.006 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 61.6 mt-30 -119.05 170.7 8.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 0.778 . . . . 0.0 110.274 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -105.5 165.66 10.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.102 . . . . 0.0 109.284 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -158.95 -63.31 0.08 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.48 1.112 . . . . 0.0 109.271 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.434 ' O ' ' N ' ' A' ' 74' ' ' LYS . 34.6 p -51.46 -33.87 32.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 109.963 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 72' ' ' ASP . . . . . 0.56 ' O ' HG22 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -46.11 -29.92 1.71 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 65.8 t0 -60.75 -42.67 97.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.356 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 74' ' ' LYS . . . . . 0.434 ' N ' ' O ' ' A' ' 71' ' ' SER . 20.8 pttt -74.63 -34.56 62.8 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.436 1.085 . . . . 0.0 109.318 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 75' ' ' ILE . . . . . 0.884 ' O ' HG23 ' A' ' 79' ' ' VAL . 0.0 OUTLIER -57.0 -29.82 32.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.362 179.913 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -62.28 -58.57 11.99 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.3 tp -60.21 -52.64 64.45 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.535 0.785 . . . . 0.0 109.267 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -44.3 -57.0 3.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.357 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 79' ' ' VAL . . . . . 0.884 HG23 ' O ' ' A' ' 75' ' ' ILE . 79.0 t -50.5 -59.94 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.345 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -41.89 -60.07 1.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.272 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.692 ' CE2' ' CD2' ' A' ' 129' ' ' PHE . 0.5 OUTLIER -46.88 -41.56 15.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 110.998 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.444 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.4 OUTLIER -64.92 -46.18 82.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 0.0 109.294 -179.981 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 30.9 mt -53.78 -55.91 22.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 109.296 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 14.1 mtm -44.74 -55.73 5.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.418 1.074 . . . . 0.0 110.983 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -76.88 95.69 4.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 14.1 p -97.15 -21.01 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.225 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -58.53 -49.45 77.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 104.79 67.88 0.72 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.467 1.104 . . . . 0.0 111.005 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -117.42 -44.59 2.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 0.764 . . . . 0.0 109.269 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 102.41 -36.67 4.12 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.553 1.158 . . . . 0.0 110.98 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 3.6 pttp -119.82 153.78 35.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 0.782 . . . . 0.0 109.307 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 92' ' ' LEU . . . . . 0.779 HD11 HD11 ' A' ' 124' ' ' ILE . 4.0 pp -134.63 173.28 11.84 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.529 1.143 . . . . 0.0 109.308 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 93' ' ' THR . . . . . 0.607 HG22 ' CE2' ' A' ' 123' ' ' TYR . 5.5 p -119.65 166.37 13.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.148 . . . . 0.0 110.432 179.918 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.97 -34.95 66.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 -179.924 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -71.9 -38.75 69.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.275 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 19.7 tt0 -59.82 -55.8 29.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 0.0 110.344 179.92 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 97' ' ' VAL . . . . . 0.467 ' HB ' HD13 ' A' ' 92' ' ' LEU . 0.3 OUTLIER -63.82 -36.17 75.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.26 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.5 m -52.18 -56.77 12.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.387 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.1 -53.83 39.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 110.041 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -42.56 -46.94 5.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 111.023 179.903 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.43 ' CE2' HG22 ' A' ' 97' ' ' VAL . 1.8 m-85 -75.08 -38.51 61.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 111.021 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -48.81 -47.35 42.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.329 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.28 -30.88 1.36 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 1.145 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -91.12 -50.56 5.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.572 1.17 . . . . 0.0 109.597 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 129.45 -13.11 5.94 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.48 1.112 . . . . 0.0 110.911 179.916 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 106' ' ' ILE . . . . . 0.781 HG23 ' O ' ' A' ' 106' ' ' ILE . 1.2 tt -80.46 67.52 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.571 0.806 . . . . 0.0 109.281 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 107' ' ' GLU . . . . . 0.76 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 9.1 pt-20 -75.77 -28.01 58.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.322 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.411 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.6 OUTLIER -41.51 -61.14 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 109.248 -179.925 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 109' ' ' VAL . . . . . 0.575 HG12 ' O ' ' A' ' 106' ' ' ILE . 2.6 p -45.22 -36.86 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.289 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 110' ' ' ALA . . . . . 0.76 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -57.39 -45.22 84.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.411 ' N ' ' O ' ' A' ' 108' ' ' LYS . 0.1 OUTLIER -73.02 -38.05 66.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.563 1.165 . . . . 0.0 110.375 179.94 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 17.2 tt0 -56.35 -49.82 73.3 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 110.339 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 113' ' ' VAL . . . . . 0.46 ' O ' ' HB3' ' A' ' 116' ' ' ALA . 14.1 p -67.37 -45.19 86.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -45.13 -51.09 10.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 -179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 4.1 tttm -75.34 -30.65 60.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.277 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 116' ' ' ALA . . . . . 0.46 ' HB3' ' O ' ' A' ' 113' ' ' VAL . . . -54.6 -56.11 22.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.358 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 117' ' ' ASP . . . . . 0.48 ' HA ' ' CZ ' ' A' ' 132' ' ' PHE . 13.1 t70 -63.92 -75.42 0.08 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.399 1.062 . . . . 0.0 109.26 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 118' ' ' ALA . . . . . 0.412 ' C ' ' O ' ' A' ' 117' ' ' ASP . . . 39.81 50.58 2.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.318 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -113.45 25.46 11.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 65.15 34.89 90.88 Favored Glycine 0 CA--C 1.531 1.077 0 O-C-N 124.492 1.12 . . . . 0.0 110.95 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 5.8 t0 -140.35 -58.93 0.53 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 0.811 . . . . 0.0 109.281 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 82.74 23.04 56.99 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.526 1.141 . . . . 0.0 110.942 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 123' ' ' TYR . . . . . 0.607 ' CE2' HG22 ' A' ' 93' ' ' THR . 6.8 m-85 -122.31 157.4 31.84 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.547 0.792 . . . . 0.0 111.019 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 124' ' ' ILE . . . . . 0.779 HD11 HD11 ' A' ' 92' ' ' LEU . 12.5 pt -138.02 164.56 27.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.551 1.157 . . . . 0.0 109.343 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 125' ' ' THR . . . . . 0.443 ' O ' ' CB ' ' A' ' 129' ' ' PHE . 8.3 p -142.87 -159.98 1.04 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.47 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 28.2 mt -75.1 -57.64 3.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 2.5 mp0 -70.57 -48.55 54.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 0.0 110.272 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 128' ' ' GLU . . . . . 0.447 ' O ' ' CD1' ' A' ' 132' ' ' PHE . 9.2 tt0 -51.52 -42.18 61.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.576 1.172 . . . . 0.0 110.345 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 129' ' ' PHE . . . . . 0.692 ' CD2' ' CE2' ' A' ' 81' ' ' TYR . 19.2 t80 -72.46 -50.12 28.45 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.48 1.113 . . . . 0.0 111.022 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -49.27 -58.22 5.43 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 109.229 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 37.8 mt-10 -59.5 -43.86 93.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.532 1.145 . . . . 0.0 110.285 -179.92 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 132' ' ' PHE . . . . . 0.48 ' CZ ' ' HA ' ' A' ' 117' ' ' ASP . 0.8 OUTLIER -50.1 -48.65 53.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 111.002 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 44.7 m -44.22 -45.96 8.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.024 179.949 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.5 tm-20 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.43 -45.09 94.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.349 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 52.4 mt -70.03 -56.54 6.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.325 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.696 ' CD1' ' CG ' ' A' ' 58' ' ' PHE . 87.0 t80 -44.2 -41.8 6.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 111.061 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.5 tptt -72.79 -42.71 63.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 10.1 tt0 -50.55 -55.04 17.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 110.314 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.763 HD13 ' CD2' ' A' ' 25' ' ' PHE . 0.7 OUTLIER -57.82 -34.18 47.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.093 . . . . 0.0 109.23 -179.917 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 41.9 t0 -76.35 61.16 1.64 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.309 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 84.4 t -49.9 -30.56 6.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 8.4 m120 -56.13 -50.13 71.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 86.34 49.68 4.1 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.514 1.134 . . . . 0.0 110.963 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 3.1 p-10 -106.19 -20.88 13.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 0.768 . . . . 0.0 109.276 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 91.06 -0.95 76.72 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.594 1.184 . . . . 0.0 110.976 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -123.02 156.97 33.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 0.79 . . . . 0.0 109.34 179.912 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.628 HG22 ' H ' ' A' ' 18' ' ' SER . 1.2 p -119.86 -173.74 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.265 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . 0.628 ' H ' HG22 ' A' ' 17' ' ' VAL . 28.1 p -141.58 -174.95 4.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.026 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.421 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 44.0 p90 -74.1 -37.18 64.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.591 1.182 . . . . 0.0 110.981 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.449 ' HG3' ' N ' ' A' ' 21' ' ' GLU . 11.8 pt-20 -73.64 -40.21 63.92 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.446 1.091 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.449 ' N ' ' HG3' ' A' ' 20' ' ' GLU . 15.4 mt-10 -63.5 -45.91 88.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.307 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 1.006 ' CG1' HD21 ' A' ' 38' ' ' LEU . 0.3 OUTLIER -62.31 -49.32 84.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 179.941 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.867 ' HG3' HD22 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -51.14 -43.92 61.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -61.49 -51.12 69.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.294 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.763 ' CD2' HD13 ' A' ' 9' ' ' ILE . 1.5 t80 -50.84 -52.71 38.74 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . 0.613 HG21 HD13 ' A' ' 38' ' ' LEU . 30.4 m -63.03 -40.27 88.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 6.2 t -55.35 -42.88 74.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.996 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -45.57 -29.89 1.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.73 -75.54 0.23 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 19.1 mmm180 -142.59 -170.89 3.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.286 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -143.07 54.97 1.37 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.311 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.574 ' O ' HG23 ' A' ' 32' ' ' ILE . 8.1 tp -97.78 51.48 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.461 1.101 . . . . 0.0 109.279 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.47 45.21 0.14 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.507 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 7.5 p-10 -73.43 -29.36 62.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -59.29 -48.22 82.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.445 1.091 . . . . 0.0 110.281 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 47.2 tt0 -73.65 -60.76 2.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 110.291 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 2.4 mm? -45.02 -52.82 8.48 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 1.006 HD21 ' CG1' ' A' ' 22' ' ' VAL . 0.7 OUTLIER -56.3 -60.23 3.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 -179.961 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -38.87 -37.51 0.35 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 0.0 110.251 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.91 -55.2 11.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 0.0 109.263 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 17.8 mt -56.58 -60.85 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 109.357 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . 0.405 ' CE2' HG12 ' A' ' 53' ' ' ILE . 29.5 t80 -43.76 -56.66 3.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 111.009 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 6.8 mttp -47.21 -51.43 18.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.587 1.18 . . . . 0.0 109.341 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.44 -29.95 70.27 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.945 -179.913 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.9 mm -74.29 -60.1 2.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 109.259 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -57.42 93.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.256 -179.937 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -72.98 -41.56 64.24 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -79.82 -36.35 37.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.258 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 84.22 42.84 7.32 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.468 1.105 . . . . 0.0 110.974 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 6.4 p-10 -79.68 -6.26 56.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 0.756 . . . . 0.0 109.343 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 84.44 -12.69 54.76 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.417 1.073 . . . . 0.0 110.97 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.7 mt-10 -125.06 176.54 6.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 0.781 . . . . 0.0 110.301 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.768 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -148.74 -177.57 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.569 1.168 . . . . 0.0 109.314 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -125.12 -177.58 3.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.536 ' HA ' ' CE2' ' A' ' 6' ' ' PHE . 15.8 pt20 -58.66 -48.16 82.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 110.291 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -51.67 -60.15 3.49 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.441 1.088 . . . . 0.0 109.345 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.768 ' CD ' HG22 ' A' ' 53' ' ' ILE . 41.9 mt-10 -52.07 -41.65 62.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 110.27 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.696 ' CG ' ' CD1' ' A' ' 6' ' ' PHE . 84.4 t80 -66.92 -37.6 84.63 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.606 1.191 . . . . 0.0 110.961 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.81 -45.93 90.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.0 -29.98 61.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.575 1.172 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 5.8 t80 -62.56 -38.81 91.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 110.974 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 9.9 t80 . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.568 1.168 . . . . 0.0 110.993 -179.97 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 66.3 mttt . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 25.8 mm -59.0 -51.04 77.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -48.53 -59.77 6.33 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.533 1.145 . . . . 0.0 111.016 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.481 HD21 ' CE2' ' A' ' 129' ' ' PHE . 10.3 tt -53.14 -53.27 52.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 0.747 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 2.2 mtpm? -43.96 -59.67 2.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 79.1 t -46.06 -57.58 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.616 1.197 . . . . 0.0 109.359 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -45.93 -58.2 3.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.486 ' CD2' ' CD2' ' A' ' 129' ' ' PHE . 16.5 t80 -49.46 -33.47 14.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 111.036 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.44 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -75.09 -35.9 61.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.413 ' O ' HG13 ' A' ' 86' ' ' VAL . 1.7 tp -62.79 -46.03 89.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 7.5 mtt -54.13 -49.25 69.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 110.974 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -74.5 95.84 2.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.529 1.143 . . . . 0.0 109.327 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . 0.413 HG13 ' O ' ' A' ' 83' ' ' LEU . 0.9 OUTLIER -104.89 31.22 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.438 1.086 . . . . 0.0 109.331 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -105.25 -46.2 4.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.414 1.071 . . . . 0.0 109.332 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 105.2 67.04 0.69 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.43 1.081 . . . . 0.0 111.024 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -140.82 -49.09 0.43 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 0.766 . . . . 0.0 109.255 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 97.06 28.88 8.35 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.498 1.124 . . . . 0.0 110.98 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -149.59 150.85 32.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 0.736 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . 0.55 HD23 ' OE1' ' A' ' 96' ' ' GLU . 0.2 OUTLIER -133.03 164.56 26.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.266 179.904 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . 0.486 HG22 ' CD2' ' A' ' 123' ' ' TYR . 14.4 p -119.96 166.99 12.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.47 1.106 . . . . 0.0 110.31 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . 0.439 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -65.52 -37.39 86.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.115 . . . . 0.0 109.312 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.43 -43.73 63.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.13 . . . . 0.0 110.247 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.55 ' OE1' HD23 ' A' ' 92' ' ' LEU . 23.9 tt0 -64.62 -53.9 40.3 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.457 1.098 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -58.63 -40.06 78.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . 0.439 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 15.7 m -67.1 -30.75 70.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.409 1.068 . . . . 0.0 110.398 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -72.34 -37.11 68.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.957 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -75.25 -41.17 58.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.103 . . . . 0.0 110.959 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.604 ' CD2' HG11 ' A' ' 109' ' ' VAL . 1.9 m-85 -73.28 -30.03 63.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 111.039 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 1.5 tptp -45.1 -37.57 4.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 109.361 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -50.61 -39.16 49.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . 0.422 ' N ' ' O ' ' A' ' 101' ' ' PHE . 1.9 t-80 -78.91 -48.27 14.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 0.0 109.671 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 103.0 15.42 24.02 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.516 1.135 . . . . 0.0 110.966 179.926 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.506 ' O ' HG12 ' A' ' 109' ' ' VAL . 9.4 tp -85.84 58.16 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.53 0.783 . . . . 0.0 109.274 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.625 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.2 OUTLIER -42.39 -32.69 0.55 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.579 1.174 . . . . 0.0 110.304 179.982 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . 0.406 ' O ' ' N ' ' A' ' 111' ' ' GLU . 4.1 tptm -45.99 -52.93 10.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.577 1.173 . . . . 0.0 109.302 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . 0.604 HG11 ' CD2' ' A' ' 101' ' ' PHE . 2.4 p -48.42 -35.28 5.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.539 1.15 . . . . 0.0 109.288 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.625 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -64.46 -39.44 93.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.328 179.912 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 108' ' ' LYS . 4.1 tt0 -71.47 -39.54 70.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.131 . . . . 0.0 110.275 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -67.41 -37.17 82.64 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 4.9 t -70.76 -39.48 75.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -64.62 -39.57 93.93 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.499 1.124 . . . . 0.0 110.991 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 15.5 mttt -75.17 -30.89 60.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -62.66 -42.09 99.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.42 1.075 . . . . 0.0 109.308 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . 0.517 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 0.2 OUTLIER -41.08 -67.12 0.27 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.559 1.162 . . . . 0.0 109.309 -179.955 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . 0.517 ' HB3' ' O ' ' A' ' 117' ' ' ASP . . . 72.43 -60.27 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.325 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 12.5 m120 -42.25 -50.81 4.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.253 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 95.28 57.9 1.18 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.408 1.068 . . . . 0.0 111.032 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . 0.436 ' OD2' ' N ' ' A' ' 123' ' ' TYR . 2.8 p-10 -121.9 -47.95 2.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 0.8 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 112.22 14.99 10.17 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.496 1.123 . . . . 0.0 110.984 179.93 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.486 ' CD2' HG22 ' A' ' 93' ' ' THR . 55.4 m-85 -138.54 166.2 24.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 0.739 . . . . 0.0 111.019 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . 0.406 HG23 ' O ' ' A' ' 123' ' ' TYR . 25.1 pt -151.0 171.39 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.327 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 9.8 p -133.56 176.78 8.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.433 1.083 . . . . 0.0 110.4 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . 0.422 HD12 ' N ' ' A' ' 127' ' ' GLU . 4.1 pp -73.18 -42.88 62.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . 0.422 ' N ' HD12 ' A' ' 126' ' ' LEU . 8.5 pt-20 -63.46 -33.12 74.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.309 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 47.1 tt0 -74.27 -36.62 63.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.289 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . 0.486 ' CD2' ' CD2' ' A' ' 81' ' ' TYR . 0.7 OUTLIER -67.58 -37.85 83.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.117 . . . . 0.0 110.997 179.962 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . 0.783 HD13 ' C ' ' A' ' 130' ' ' LEU . 0.8 OUTLIER -71.66 -56.89 4.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . 0.606 ' N ' HD13 ' A' ' 130' ' ' LEU . 15.0 mm-40 -51.54 -38.07 52.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.616 1.197 . . . . 0.0 110.306 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 30.4 t80 -68.56 -31.14 70.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.428 1.08 . . . . 0.0 110.964 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 42.6 p -72.2 -29.91 64.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 110.054 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . 0.665 ' O ' HD23 ' A' ' 134' ' ' LEU . 6.9 tt . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.152 . . . . 0.0 109.339 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.422 ' C ' ' N ' ' A' ' 5' ' ' LEU . 10.1 pt-20 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . 0.408 ' N ' ' HG3' ' A' ' 3' ' ' GLU . . . -40.3 -30.39 0.1 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.548 1.155 . . . . 0.0 109.312 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.422 ' N ' ' C ' ' A' ' 3' ' ' GLU . 0.4 OUTLIER -44.66 -59.27 2.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.1 . . . . 0.0 109.262 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.806 ' CE2' HG23 ' A' ' 17' ' ' VAL . 0.9 OUTLIER -50.99 -32.73 22.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 111.044 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.44 -39.07 68.11 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.466 1.104 . . . . 0.0 109.329 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -61.7 -55.02 34.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 110.291 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.519 HG22 ' O ' ' A' ' 6' ' ' PHE . 1.5 tp -48.39 -31.24 3.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 46.2 t0 -78.32 72.74 4.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.336 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 68.8 t -48.55 -37.07 7.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.441 1.088 . . . . 0.0 109.32 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 8.1 m120 -57.59 -57.05 14.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.344 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 97.24 45.34 2.59 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.532 1.145 . . . . 0.0 111.003 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.669 ' OD2' ' HB3' ' A' ' 16' ' ' ALA . 3.5 p-10 -107.96 -29.12 9.19 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.512 0.772 . . . . 0.0 109.356 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 98.34 39.46 3.71 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.489 1.118 . . . . 0.0 111.03 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.669 ' HB3' ' OD2' ' A' ' 14' ' ' ASP . . . -143.55 163.22 33.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.528 0.781 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.806 HG23 ' CE2' ' A' ' 6' ' ' PHE . 37.4 t -123.42 164.91 20.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 109.325 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . 0.475 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 9.7 p -141.61 176.55 8.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.983 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.529 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 24.9 p90 -61.22 -41.13 96.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.138 . . . . 0.0 110.97 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.529 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 3.1 tt0 -75.55 -33.46 60.67 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.49 1.119 . . . . 0.0 110.308 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -74.69 -45.41 44.58 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 0.0 110.317 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.837 HG22 HD11 ' A' ' 38' ' ' LEU . 9.9 p -62.2 -46.69 95.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.343 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.426 ' N ' HG13 ' A' ' 22' ' ' VAL . 0.0 OUTLIER -65.74 -36.85 84.75 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.436 1.085 . . . . 0.0 109.245 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -68.08 -33.06 73.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.245 -179.899 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.403 ' CD2' HD13 ' A' ' 9' ' ' ILE . 26.1 t80 -67.21 -60.28 2.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 111.057 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . 0.652 HG12 ' O ' ' A' ' 22' ' ' VAL . 2.1 p -57.65 -40.38 75.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.089 . . . . 0.0 109.244 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 43.5 t -40.86 -37.36 0.77 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.458 1.098 . . . . 0.0 110.019 -179.895 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.1 tttp -40.76 -36.96 0.68 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.263 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.04 -81.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.4 mmt180 -134.95 -168.33 2.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.442 1.089 . . . . 0.0 110.288 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.84 57.49 1.22 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 1.161 . . . . 0.0 109.27 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 4.7 pt -92.55 55.9 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.559 1.162 . . . . 0.0 109.364 179.94 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 6.0 mptt 58.34 36.64 25.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.309 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.403 ' C ' ' N ' ' A' ' 36' ' ' GLN . 2.4 p-10 -59.67 -55.89 28.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.36 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.494 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 1.4 pm0 -39.47 -31.9 0.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 110.287 179.919 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.403 ' N ' ' C ' ' A' ' 34' ' ' ASN . 21.3 tt0 -64.29 -61.59 2.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 110.279 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.415 ' O ' ' N ' ' A' ' 40' ' ' LEU . 0.9 OUTLIER -67.85 -58.74 4.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.356 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.837 HD11 HG22 ' A' ' 22' ' ' VAL . 0.3 OUTLIER -40.29 -51.05 2.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.505 ' N ' HD23 ' A' ' 38' ' ' LEU . 2.1 tt0 -60.64 -44.14 96.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 110.33 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.415 ' N ' ' O ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -47.8 -52.28 19.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.403 HG22 ' O ' ' A' ' 38' ' ' LEU . 0.2 OUTLIER -72.71 -34.42 47.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . . . . . . . . . 21.1 t80 -53.61 -49.78 67.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.423 1.077 . . . . 0.0 110.962 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.49 -44.4 57.94 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 1.147 . . . . 0.0 109.376 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 1.4 t -46.57 -56.02 6.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 0.0 110.006 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -64.13 -41.38 92.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -53.34 103.2 0.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.336 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -87.93 -30.28 20.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 109.225 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . 0.427 ' OD1' ' N ' ' A' ' 49' ' ' GLY . 1.0 OUTLIER -87.22 -45.72 10.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.343 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . 0.427 ' N ' ' OD1' ' A' ' 48' ' ' ASP . . . 99.19 26.76 8.6 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.525 1.14 . . . . 0.0 111.007 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 8.6 p30 -75.37 -3.09 31.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.5 0.765 . . . . 0.0 109.317 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 52.52 21.67 9.53 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.497 1.123 . . . . 0.0 111.065 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 18.6 mt-10 -140.49 169.85 16.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 0.769 . . . . 0.0 110.296 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.915 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -148.28 -175.09 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.31 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . 0.423 ' OD1' ' N ' ' A' ' 55' ' ' GLN . 0.1 OUTLIER -131.96 -174.75 3.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.423 ' N ' ' OD1' ' A' ' 54' ' ' ASP . 53.0 mt-30 -54.51 -54.3 42.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.331 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 26.0 m120 -62.87 -58.75 6.3 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.33 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.915 ' CD ' HG22 ' A' ' 53' ' ' ILE . 0.7 OUTLIER -49.49 -32.53 12.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 110.283 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 10.2 t80 -74.96 -40.38 60.79 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.43 1.081 . . . . 0.0 110.976 -179.939 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.2 -43.19 92.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.248 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 2.6 mtpt -70.94 -59.88 2.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 8.5 t80 -41.33 -40.09 1.59 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.979 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 13.1 t80 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.945 -179.944 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 9.5 mtpt . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.266 -0.642 . . . . 0.0 109.266 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.577 ' O ' HG23 ' A' ' 79' ' ' VAL . 0.9 OUTLIER -63.31 -29.73 47.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.907 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -69.54 -58.15 6.72 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.515 1.134 . . . . 0.0 110.961 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.6 tp -58.18 -29.86 65.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 0.776 . . . . 0.0 109.343 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 1.5 tttt -71.97 -46.55 56.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . 0.577 HG23 ' O ' ' A' ' 75' ' ' ILE . 7.7 t -55.76 -50.48 67.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.567 1.167 . . . . 0.0 109.275 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -57.64 -53.44 58.15 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -49.99 -35.2 23.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 110.95 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.439 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 4.4 tmtt? -72.57 -38.42 67.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.0 tt -65.46 -38.38 89.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . 0.4 ' HB3' ' CZ ' ' A' ' 100' ' ' PHE . 1.2 mmt -59.66 -52.95 63.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 0.0 110.978 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.1 t0 -65.53 94.7 0.19 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 1.17 . . . . 0.0 109.349 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 10.4 p -91.8 -5.61 10.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.442 1.089 . . . . 0.0 109.281 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -71.76 -28.69 63.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 77.64 75.96 0.91 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.495 1.122 . . . . 0.0 110.971 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . 0.415 ' OD1' ' N ' ' A' ' 90' ' ' GLY . 0.7 OUTLIER -144.62 -47.86 0.25 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.585 0.815 . . . . 0.0 109.34 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . 0.415 ' N ' ' OD1' ' A' ' 89' ' ' ASP . . . 99.06 33.89 5.33 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.534 1.146 . . . . 0.0 111.018 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . 0.648 ' C ' HD12 ' A' ' 92' ' ' LEU . 0.0 OUTLIER -152.36 154.48 35.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 0.79 . . . . 0.0 109.303 -179.92 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . 0.648 HD12 ' C ' ' A' ' 91' ' ' LYS . 3.9 mp -133.84 159.82 39.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.108 . . . . 0.0 109.356 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 3.4 p -120.15 -177.3 3.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 110.433 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.8 -29.79 63.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -75.02 -41.95 58.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.34 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.569 ' O ' ' CD2' ' A' ' 100' ' ' PHE . 15.1 mt-10 -72.56 -34.24 67.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.506 1.129 . . . . 0.0 110.3 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . 0.544 HG11 HG21 ' A' ' 113' ' ' VAL . 2.3 t -73.3 -46.59 49.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 22.5 m -69.55 -30.85 68.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.422 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 29.7 t -72.33 -43.02 64.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 110.038 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.569 ' CD2' ' O ' ' A' ' 96' ' ' GLU . 4.7 m-85 -66.82 -40.57 88.08 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 111.027 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.423 ' O ' ' N ' ' A' ' 104' ' ' HIS . 2.6 m-85 -74.31 -30.05 61.89 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.489 1.118 . . . . 0.0 111.01 179.928 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -43.88 -38.72 3.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 109.288 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.0 -40.48 14.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.095 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . 0.423 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -77.03 -52.25 9.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.585 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 125.36 -10.23 7.73 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.509 1.131 . . . . 0.0 110.988 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.528 HG23 ' O ' ' A' ' 106' ' ' ILE . 20.8 tt -68.8 78.11 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.543 0.79 . . . . 0.0 109.355 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -70.22 -31.01 68.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.305 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . 0.454 ' CE ' HG13 ' A' ' 106' ' ' ILE . 0.1 OUTLIER -48.99 -30.95 6.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.411 1.069 . . . . 0.0 109.265 -179.963 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . . . . . . . . . 2.7 p -51.13 -30.11 9.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.263 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . . . . . . . . . . . -66.81 -39.24 87.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.548 1.155 . . . . 0.0 109.289 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 6.8 tp10 -69.1 -40.22 78.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 110.329 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 3.3 tp-100 -65.05 -41.68 94.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.408 1.068 . . . . 0.0 110.312 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . 0.544 HG21 HG11 ' A' ' 97' ' ' VAL . 5.7 t -68.28 -35.87 72.79 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 O-C-N 124.532 1.145 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -65.65 -39.62 91.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.982 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 19.8 mmtt -75.15 -30.18 60.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.41 -43.44 77.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -68.0 79.74 0.22 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.154 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -80.17 -44.06 20.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 0.0 109.311 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . 0.435 ' ND2' ' N ' ' A' ' 120' ' ' GLY . 1.2 p-10 -50.31 -42.45 52.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . 0.435 ' N ' ' ND2' ' A' ' 119' ' ' ASN . . . 86.37 114.68 0.9 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.542 1.151 . . . . 0.0 111.023 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 27.2 p-10 -178.36 -42.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 0.763 . . . . 0.0 109.243 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . 0.429 ' C ' ' CD2' ' A' ' 123' ' ' TYR . . . 95.08 35.59 5.74 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.512 1.132 . . . . 0.0 110.939 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.429 ' CD2' ' C ' ' A' ' 122' ' ' GLY . 93.4 m-85 -158.14 158.08 33.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.55 0.794 . . . . 0.0 110.991 179.924 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . 0.409 HG23 ' C ' ' A' ' 123' ' ' TYR . 10.6 pt -151.12 177.99 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 31.3 p -136.92 -177.32 4.7 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 0.0 110.357 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -75.04 -38.62 61.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -68.71 -43.24 76.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 110.289 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . 0.44 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 38.1 tt0 -66.42 -34.3 77.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.31 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 49.6 t80 -73.55 -34.93 65.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 111.01 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 8.9 tt -70.9 -55.28 8.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.15 . . . . 0.0 109.319 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.18 -36.86 78.54 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 0.0 110.287 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . 0.44 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 41.4 t80 -63.18 -31.98 73.25 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.478 1.111 . . . . 0.0 110.971 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 47.8 t -71.34 -35.86 71.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 1.152 . . . . 0.0 110.008 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.31 -0.255 . . . . 0.0 110.31 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -59.46 -48.88 79.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.425 ' O ' ' N ' ' A' ' 8' ' ' GLU . 5.8 mt -40.72 -60.23 1.2 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.53 1.144 . . . . 0.0 109.33 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.748 ' CD1' ' CE1' ' A' ' 58' ' ' PHE . 1.9 t80 -47.99 -35.53 11.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.143 . . . . 0.0 110.98 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 4' ' ' ALA . 5.1 tmtt? -73.69 -31.27 63.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.433 1.083 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . 0.425 ' N ' ' O ' ' A' ' 5' ' ' LEU . 9.7 tt0 -69.78 -60.21 2.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 110.237 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.536 HG21 ' CD2' ' A' ' 25' ' ' PHE . 0.5 OUTLIER -42.63 -31.81 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 109.27 -179.932 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -76.19 71.19 2.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.26 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 76.9 t -72.46 -30.82 35.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 109.275 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -61.88 -26.34 68.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.402 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 79.16 96.15 0.28 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.438 1.086 . . . . 0.0 111.028 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 27.1 t0 -153.12 -47.96 0.1 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.489 0.758 . . . . 0.0 109.306 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 97.69 -2.81 60.61 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.457 1.098 . . . . 0.0 110.988 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.44 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -122.0 161.12 23.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.451 0.736 . . . . 0.0 109.335 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.559 HG13 ' N ' ' A' ' 18' ' ' SER . 1.0 OUTLIER -121.05 169.6 12.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.127 . . . . 0.0 109.328 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . 0.559 ' N ' HG13 ' A' ' 17' ' ' VAL . 20.7 p -136.08 176.67 8.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.484 1.115 . . . . 0.0 109.992 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.474 ' CD1' ' C ' ' A' ' 19' ' ' TYR . 0.3 OUTLIER -56.9 -43.05 80.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 111.009 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.465 ' O ' ' HB2' ' A' ' 24' ' ' ALA . 7.8 mt-10 -76.11 -33.38 59.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -72.86 -44.07 61.81 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.498 ' O ' HG12 ' A' ' 26' ' ' VAL . 10.0 p -64.83 -46.12 92.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.578 1.174 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.415 ' N ' HG13 ' A' ' 22' ' ' VAL . 0.0 OUTLIER -67.46 -32.76 73.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.57 1.169 . . . . 0.0 109.355 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.465 ' HB2' ' O ' ' A' ' 20' ' ' GLU . . . -70.44 -39.54 74.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.536 ' CD2' HG21 ' A' ' 9' ' ' ILE . 35.9 t80 -63.13 -59.13 5.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 110.965 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . 0.498 HG12 ' O ' ' A' ' 22' ' ' VAL . 7.6 p -55.17 -42.73 67.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 16.0 t -45.03 -35.84 3.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.05 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.5 tttt -43.87 -29.48 0.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -74.5 -75.32 0.16 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 109.297 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.433 ' HB3' ' NH1' ' A' ' 30' ' ' ARG . 5.1 mmm180 -128.38 -170.59 2.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.242 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -148.29 51.8 1.01 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 4.8 mm -109.02 -70.58 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 7.6 mttt -133.0 34.24 3.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 5.9 p-10 -65.44 -49.25 69.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 1.086 . . . . 0.0 109.273 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -62.49 -39.74 94.44 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.481 1.113 . . . . 0.0 110.332 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 7.1 tp60 -70.8 -59.89 2.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.223 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 3.9 tt -50.76 -57.17 9.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.575 1.172 . . . . 0.0 109.292 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.473 HD11 ' CG1' ' A' ' 22' ' ' VAL . 0.9 OUTLIER -51.52 -61.23 2.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 109.336 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 58.9 tt0 -40.76 -43.83 2.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.421 1.075 . . . . 0.0 110.368 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.05 -59.96 4.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.355 179.922 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.404 ' N ' HD13 ' A' ' 41' ' ' ILE . 5.6 mm -48.07 -60.43 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.225 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . 0.447 ' O ' ' N ' ' A' ' 45' ' ' ILE . 18.0 t80 -47.37 -59.41 3.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 111.019 -179.92 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -44.42 -43.13 7.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.534 1.146 . . . . 0.0 109.356 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 4.6 m -63.47 -38.81 92.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 109.981 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.655 HD13 ' CD2' ' A' ' 61' ' ' PHE . 18.5 mt -74.91 -60.2 2.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.432 1.083 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -42.54 105.72 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -98.39 -33.84 10.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -82.3 -47.75 12.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.42 1.075 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 103.27 28.69 6.0 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.512 1.132 . . . . 0.0 110.977 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -75.79 -21.49 57.32 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.469 0.746 . . . . 0.0 109.317 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 69.94 29.34 70.88 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.498 1.124 . . . . 0.0 110.999 179.9 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 11.1 mt-10 -136.7 174.49 10.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 0.767 . . . . 0.0 110.272 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.573 ' CD1' ' CD2' ' A' ' 61' ' ' PHE . 17.3 mt -148.29 162.42 6.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 0.0 109.253 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . 0.476 ' N ' ' CG2' ' A' ' 53' ' ' ILE . 2.5 p30 -132.85 -174.47 3.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.253 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 77.9 mt-30 -57.66 -52.84 63.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 0.0 110.232 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 -63.38 -60.48 3.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -46.91 -40.48 14.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 110.349 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.748 ' CE1' ' CD1' ' A' ' 6' ' ' PHE . 22.0 t80 -66.69 -42.19 86.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 110.995 179.928 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -56.27 -44.28 79.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.17 -31.42 60.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.543 1.152 . . . . 0.0 109.279 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . 0.655 ' CD2' HD13 ' A' ' 45' ' ' ILE . 10.7 t80 -61.87 -47.5 84.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 110.994 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 12.4 t80 . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.454 1.097 . . . . 0.0 111.034 179.973 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 1.4 mttp . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.507 ' O ' HG23 ' A' ' 79' ' ' VAL . 41.0 mt -63.46 -29.88 48.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -63.83 -55.19 26.07 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.529 1.143 . . . . 0.0 111.024 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.589 HD13 ' O ' ' A' ' 77' ' ' LEU . 3.5 tm? -64.98 -30.11 71.07 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.473 0.749 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 5.1 tptm -65.11 -43.93 90.4 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 109.347 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . 0.507 HG23 ' O ' ' A' ' 75' ' ' ILE . 42.4 t -64.28 -53.17 46.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -49.15 -51.94 29.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.45 1.094 . . . . 0.0 109.337 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 1.7 m-30 -59.92 -35.88 75.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.142 . . . . 0.0 111.032 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.446 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 2.0 tmtt? -66.73 -32.99 74.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 8.9 tp -72.08 -41.68 67.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.574 1.171 . . . . 0.0 109.302 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 29.4 mtt -52.33 -46.06 65.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.443 1.089 . . . . 0.0 110.991 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -71.66 94.14 1.32 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 11.2 p -89.88 -3.85 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.427 1.079 . . . . 0.0 109.255 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -79.97 -23.53 41.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 70.61 61.92 3.89 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.504 1.128 . . . . 0.0 110.991 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -119.83 -41.96 2.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 0.762 . . . . 0.0 109.311 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 101.31 0.1 53.92 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.515 1.135 . . . . 0.0 110.972 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -122.17 163.01 20.29 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.467 0.745 . . . . 0.0 109.25 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 15.4 mt -136.5 161.41 35.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.31 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . 0.589 HG22 ' HB2' ' A' ' 123' ' ' TYR . 72.1 p -126.34 165.37 19.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.571 1.169 . . . . 0.0 110.461 179.94 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.6 pttt -64.3 -29.96 71.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . 0.417 ' O ' ' CB ' ' A' ' 99' ' ' SER . 2.4 tt0 -74.75 -41.07 60.78 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.522 1.139 . . . . 0.0 110.223 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 54.8 tt0 -69.33 -36.83 77.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.243 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 2.4 t -71.85 -58.83 4.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.369 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.1 t -56.76 -29.59 62.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.573 1.171 . . . . 0.0 110.385 179.936 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . 0.417 ' CB ' ' O ' ' A' ' 95' ' ' GLU . 3.5 m -68.46 -59.23 3.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 0.0 109.946 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -58.82 -36.3 74.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.133 . . . . 0.0 111.022 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.56 ' CD2' HG11 ' A' ' 109' ' ' VAL . 2.8 m-85 -74.98 -29.46 60.91 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.42 1.075 . . . . 0.0 111.014 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 101' ' ' PHE . 4.7 tttt -40.1 -30.21 0.09 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.267 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . 0.43 ' N ' ' C ' ' A' ' 101' ' ' PHE . 0.6 OUTLIER -45.72 -39.6 8.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.546 1.154 . . . . 0.0 109.354 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 1.5 m80 -97.21 -44.21 7.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.107 . . . . 0.0 109.632 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 95.23 21.32 25.29 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.516 1.135 . . . . 0.0 111.042 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.532 HG23 ' O ' ' A' ' 106' ' ' ILE . 0.7 OUTLIER -74.49 79.23 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.498 0.763 . . . . 0.0 109.287 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.745 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 6.8 pt-20 -49.38 -29.91 6.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 110.223 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 2.1 mttt -43.93 -59.98 2.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 109.285 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . 0.56 HG11 ' CD2' ' A' ' 101' ' ' PHE . 1.5 t -49.04 -34.46 6.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.327 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.745 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -61.24 -39.9 92.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -73.8 -32.62 63.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 110.339 179.92 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -68.37 -42.38 79.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 110.246 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 14.9 p -72.19 -36.48 56.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.36 -43.65 98.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.088 . . . . 0.0 110.952 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.2 -31.93 61.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.433 1.083 . . . . 0.0 109.265 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . 0.43 ' HA ' ' CE1' ' A' ' 132' ' ' PHE . . . -55.55 -47.88 75.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . 0.497 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 2.4 t70 -45.46 -66.0 0.46 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . 0.497 ' HB3' ' O ' ' A' ' 117' ' ' ASP . . . 71.07 -60.76 0.5 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.566 1.166 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 15.6 m120 -42.23 -50.15 4.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 109.272 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 100.22 41.52 2.78 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.42 1.075 . . . . 0.0 111.002 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -101.28 -58.0 1.97 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 0.741 . . . . 0.0 109.302 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 134.75 -23.1 3.59 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.453 1.095 . . . . 0.0 111.038 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.589 ' HB2' HG22 ' A' ' 93' ' ' THR . 48.0 p90 -126.99 150.41 49.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 0.742 . . . . 0.0 111.022 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 21.8 pt -135.4 -171.39 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 109.228 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 11.3 p -129.74 -175.74 3.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 110.384 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 15.8 mt -75.14 -44.98 43.89 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.428 1.08 . . . . 0.0 109.247 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -63.21 -47.78 81.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.376 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 73.6 tt0 -57.98 -42.58 85.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.325 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 77.6 t80 -69.45 -30.25 68.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 111.017 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 5.7 tp -70.03 -56.27 7.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.343 179.933 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -59.93 -34.45 73.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 110.303 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . 0.43 ' CE1' ' HA ' ' A' ' 116' ' ' ALA . 5.0 t80 -57.41 -30.32 64.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 0.0 111.024 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 9.1 p -53.03 -30.59 36.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.119 . . . . 0.0 110.033 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 109.32 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.363 -0.236 . . . . 0.0 110.363 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -42.94 -33.42 0.79 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.335 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.53 HD22 ' CE1' ' A' ' 25' ' ' PHE . 1.6 mt -65.98 -59.02 4.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.607 ' CE2' ' CG2' ' A' ' 17' ' ' VAL . 0.2 OUTLIER -55.7 -32.02 62.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.913 -179.924 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -74.82 -39.11 61.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.568 1.168 . . . . 0.0 109.379 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.6 tt0 -58.88 -49.28 78.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.31 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.51 HG21 HG13 ' A' ' 17' ' ' VAL . 0.4 OUTLIER -46.7 -41.71 5.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 109.296 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 13' ' ' GLY . 8.7 m-20 -65.52 76.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 9' ' ' ILE . 68.9 t -47.41 -36.54 4.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.555 1.159 . . . . 0.0 109.322 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . 0.44 ' OD1' ' N ' ' A' ' 12' ' ' ASN . 5.6 p-10 -77.89 -33.16 52.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . 0.444 ' N ' ' O ' ' A' ' 10' ' ' ASP . . . 76.62 65.43 1.99 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.522 1.139 . . . . 0.0 110.968 179.923 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 25.8 p-10 -107.75 -31.91 7.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 0.745 . . . . 0.0 109.323 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 105.31 28.93 5.31 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.484 1.115 . . . . 0.0 111.052 -179.942 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.668 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -149.21 164.59 34.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.537 0.787 . . . . 0.0 109.339 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.664 HG12 ' HB3' ' A' ' 21' ' ' GLU . 0.2 OUTLIER -121.62 -172.44 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 109.297 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . 0.44 ' O ' HG23 ' A' ' 22' ' ' VAL . 24.4 p -157.29 169.44 24.75 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.521 1.138 . . . . 0.0 109.973 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.522 ' N ' ' CZ ' ' A' ' 42' ' ' PHE . 6.3 t80 -52.5 -46.1 66.49 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 0.0 110.939 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.409 ' CG ' ' N ' ' A' ' 21' ' ' GLU . 4.0 pt-20 -70.53 -41.16 72.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 110.303 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.664 ' HB3' HG12 ' A' ' 17' ' ' VAL . 6.8 mt-10 -66.08 -34.38 77.93 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 110.275 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.871 HG11 HD13 ' A' ' 38' ' ' LEU . 17.1 t -67.88 -58.95 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.343 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.814 ' HB3' HD21 ' A' ' 38' ' ' LEU . 11.8 pttp -53.63 -34.2 57.71 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.14 -44.27 84.66 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.425 1.078 . . . . 0.0 109.291 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.53 ' CE1' HD22 ' A' ' 5' ' ' LEU . 37.6 t80 -62.47 -56.92 13.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . 0.486 HG22 ' HA ' ' A' ' 23' ' ' LYS . 27.9 m -56.51 -43.89 79.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.254 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.436 ' C ' ' N ' ' A' ' 29' ' ' LYS . 46.7 t -40.84 -40.65 1.4 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.015 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 27' ' ' SER . 0.1 OUTLIER -40.21 -30.41 0.1 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.138 . . . . 0.0 109.32 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.436 ' N ' ' C ' ' A' ' 27' ' ' SER . 1.8 tttp -86.56 -77.4 0.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 6.4 mmm180 -146.34 -168.85 3.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 110.29 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -147.7 53.5 1.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.105 . . . . 0.0 109.342 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 5.0 tp -88.55 60.91 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 109.353 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER 57.09 47.39 17.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.582 1.176 . . . . 0.0 109.264 179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.422 ' C ' ' N ' ' A' ' 36' ' ' GLN . 4.1 t30 -74.8 -43.91 52.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.142 . . . . 0.0 109.276 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.4 pt-20 -39.74 -29.83 0.07 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.118 . . . . 0.0 110.275 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.422 ' N ' ' C ' ' A' ' 34' ' ' ASN . 36.0 tp60 -65.35 -60.17 3.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -67.44 -56.48 9.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.871 HD13 HG11 ' A' ' 22' ' ' VAL . 0.0 OUTLIER -41.29 -53.86 3.13 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.585 1.178 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 25.8 tm0? -61.55 -40.98 96.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.321 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.9 tp -53.99 -52.1 61.82 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.504 1.128 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.825 HD13 ' O ' ' A' ' 41' ' ' ILE . 0.0 OUTLIER -68.74 -34.25 63.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.243 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . 0.522 ' CZ ' ' N ' ' A' ' 19' ' ' TYR . 17.3 t80 -54.31 -56.61 16.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 111.008 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.86 -39.41 87.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.112 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 3.4 t -51.27 -52.26 46.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 110.034 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.425 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.9 mm -75.31 -60.08 2.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 24.2 t0 -49.57 95.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.294 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -81.72 -53.01 6.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . 0.423 ' N ' ' OD1' ' A' ' 48' ' ' ASP . 0.4 OUTLIER -59.86 -39.57 85.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 84.29 36.29 12.95 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.506 1.129 . . . . 0.0 111.013 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . 0.453 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 4.2 p-10 -72.01 -9.57 58.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.402 0.707 . . . . 0.0 109.253 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 75.01 3.41 68.55 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.517 1.136 . . . . 0.0 111.038 -179.939 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . 0.436 ' O ' ' ND2' ' A' ' 50' ' ' ASN . 10.7 mt-10 -133.46 163.56 29.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.409 0.711 . . . . 0.0 110.328 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.668 ' O ' ' HB1' ' A' ' 16' ' ' ALA . 0.9 OUTLIER -135.28 177.66 6.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.334 179.942 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -123.35 -172.93 2.61 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.581 ' CG ' ' CE1' ' A' ' 6' ' ' PHE . 83.6 mt-30 -61.56 -45.59 93.5 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.468 1.105 . . . . 0.0 110.384 179.939 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -60.57 -60.1 4.34 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.462 1.101 . . . . 0.0 109.299 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.417 ' HG2' HG21 ' A' ' 45' ' ' ILE . 0.5 OUTLIER -48.39 -38.87 20.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.604 1.19 . . . . 0.0 110.352 179.952 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.405 ' CE2' ' HB2' ' A' ' 6' ' ' PHE . 11.3 t80 -65.75 -42.28 91.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 1.164 . . . . 0.0 111.03 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.82 -42.79 94.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.152 . . . . 0.0 109.287 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -72.19 -30.2 64.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . 0.722 ' CE2' HG23 ' A' ' 41' ' ' ILE . 28.0 t80 -65.0 -48.45 73.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 111.031 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 39.0 t80 . . . . . 0 C--N 1.324 -0.542 0 O-C-N 124.571 1.169 . . . . 0.0 111.004 179.937 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . 0.406 ' HG3' ' N ' ' A' ' 75' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.76 ' O ' HG23 ' A' ' 79' ' ' VAL . 0.3 OUTLIER -66.2 -29.93 48.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 109.325 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -71.85 -51.88 13.72 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.9 tp -62.33 -34.74 77.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 0.782 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 4.3 ttmm -74.6 -35.24 62.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.361 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . 0.76 HG23 ' O ' ' A' ' 75' ' ' ILE . 2.6 t -63.04 -42.69 97.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 0.0 109.347 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -71.27 -50.65 30.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.536 1.147 . . . . 0.0 109.3 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.597 ' CE1' ' CD1' ' A' ' 129' ' ' PHE . 45.7 t80 -49.65 -44.43 47.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 111.057 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.505 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -74.87 -33.64 62.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.347 179.951 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 7.2 tt -62.17 -31.12 71.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.589 1.18 . . . . 0.0 109.336 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . 0.538 ' SD ' HD21 ' A' ' 92' ' ' LEU . 27.7 ttt -61.87 -49.21 77.13 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.983 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.1 m-20 -54.13 91.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . 0.426 ' N ' ' O ' ' A' ' 84' ' ' MET . 8.4 p -91.66 -11.99 9.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.334 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -78.73 -40.46 33.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 94.87 67.18 1.01 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.559 1.162 . . . . 0.0 111.034 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -134.02 -48.9 0.8 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 0.766 . . . . 0.0 109.338 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . 0.502 ' CA ' HD11 ' A' ' 126' ' ' LEU . . . 98.31 44.51 2.54 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.538 1.149 . . . . 0.0 111.045 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -159.79 150.8 19.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.531 0.783 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . 0.538 HD21 ' SD ' ' A' ' 84' ' ' MET . 1.0 OUTLIER -122.38 171.92 8.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 109.283 -179.944 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.5 p -137.16 171.3 14.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 110.384 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . 0.439 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -64.11 -35.59 81.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 18.2 tt0 -69.06 -50.05 51.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 0.0 110.286 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 27.4 mt-10 -60.79 -60.01 4.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 110.347 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . 0.489 HG22 ' CE2' ' A' ' 101' ' ' PHE . 0.7 OUTLIER -50.47 -43.61 23.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.078 . . . . 0.0 109.305 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . 0.439 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 5.2 m -61.98 -35.25 77.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.414 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -70.2 -59.24 3.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.63 1.206 . . . . 0.0 110.023 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -50.22 -40.99 49.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.565 ' CD2' HG21 ' A' ' 109' ' ' VAL . 5.3 m-85 -75.13 -31.25 61.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 111.015 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -42.55 -33.02 0.63 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -48.2 -42.35 29.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.543 1.152 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 87.3 m-70 -81.38 -51.16 8.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.639 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 98.28 19.78 22.36 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.515 1.135 . . . . 0.0 111.003 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 108' ' ' LYS . 47.6 pt -81.4 68.4 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.526 0.78 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.45 ' O ' ' N ' ' A' ' 110' ' ' ALA . 0.0 OUTLIER -39.62 -27.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.276 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 106' ' ' ILE . 0.1 OUTLIER -49.22 -30.31 6.86 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.444 1.09 . . . . 0.0 109.325 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . 0.565 HG21 ' CD2' ' A' ' 101' ' ' PHE . 0.8 OUTLIER -65.13 -33.58 64.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 109.277 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -61.18 -38.95 88.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.326 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -71.83 -45.93 59.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.304 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -61.91 -34.27 75.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.279 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . 0.421 HG23 ' O ' ' A' ' 109' ' ' VAL . 15.6 t -70.88 -45.84 71.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.364 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.85 -39.61 78.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 111.006 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 2.1 mptp? -75.39 -32.53 60.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.334 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . 0.42 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -56.66 -57.07 13.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.301 179.918 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -65.79 77.71 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . 0.42 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -81.32 -36.42 29.78 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.543 1.152 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 1.8 p-10 -58.8 -29.56 66.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 0.0 109.302 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 80.99 110.99 0.32 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.447 1.092 . . . . 0.0 111.03 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . 0.41 ' OD1' ' N ' ' A' ' 122' ' ' GLY . 28.7 p-10 -176.91 -44.66 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.464 0.743 . . . . 0.0 109.314 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . 0.41 ' N ' ' OD1' ' A' ' 121' ' ' ASP . . . 98.26 35.02 5.15 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.501 1.125 . . . . 0.0 110.963 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 78.3 m-85 -153.69 168.53 25.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.45 0.736 . . . . 0.0 110.926 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . 0.446 ' CG2' ' N ' ' A' ' 125' ' ' THR . 1.0 OUTLIER -151.62 163.32 2.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 0.0 109.285 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . 0.446 ' N ' ' CG2' ' A' ' 124' ' ' ILE . 8.0 p -124.39 -173.05 2.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.412 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . 0.502 HD11 ' CA ' ' A' ' 90' ' ' GLY . 0.5 OUTLIER -75.18 -54.51 6.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -55.67 -39.92 71.6 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.442 1.089 . . . . 0.0 110.267 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 70.3 tt0 -69.88 -43.18 72.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . 0.597 ' CD1' ' CE1' ' A' ' 81' ' ' TYR . 41.3 t80 -60.18 -32.41 71.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 0.0 111.031 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 1.6 tp -74.11 -59.49 2.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -51.82 -30.72 24.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 110.244 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 36.9 t80 -71.88 -29.87 64.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 110.948 -179.908 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 15.4 p -64.18 -29.84 70.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.968 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.458 1.099 . . . . 0.0 109.28 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.238 -0.282 . . . . 0.0 110.238 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -53.07 -39.43 63.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.7 mp -68.13 -55.92 10.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.557 ' C ' ' CD1' ' A' ' 6' ' ' PHE . 0.7 OUTLIER -45.97 -37.98 7.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.995 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . 0.426 ' O ' ' N ' ' A' ' 10' ' ' ASP . 2.8 tmtm? -75.89 -50.82 13.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.276 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 -47.89 -41.94 25.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.369 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.569 HG13 ' CD2' ' A' ' 25' ' ' PHE . 2.6 mm -66.44 -31.15 52.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.426 ' N ' ' O ' ' A' ' 7' ' ' LYS . 0.6 OUTLIER -77.78 54.92 1.31 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.299 -179.954 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.407 ' O ' ' C ' ' A' ' 12' ' ' ASN . 67.6 t -43.35 -57.76 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.334 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . 0.407 ' C ' ' O ' ' A' ' 11' ' ' VAL . 0.6 OUTLIER -39.9 -40.41 0.99 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.279 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 85.33 82.82 1.06 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.428 1.08 . . . . 0.0 111.02 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.4 ' OD1' ' OD1' ' A' ' 12' ' ' ASN . 0.0 OUTLIER -137.31 -48.01 0.58 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 0.777 . . . . 0.0 109.282 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 107.99 31.34 3.63 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.465 1.103 . . . . 0.0 111.041 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.518 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -145.29 167.11 23.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 0.767 . . . . 0.0 109.313 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.476 ' CG2' ' CE2' ' A' ' 6' ' ' PHE . 2.6 t -124.42 165.49 21.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . 0.911 ' O ' HG12 ' A' ' 22' ' ' VAL . 2.2 p -130.91 169.2 16.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.008 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.406 ' O ' ' HB3' ' A' ' 23' ' ' LYS . 2.7 t80 -55.62 -46.27 77.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.45 1.094 . . . . 0.0 111.009 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.428 ' HG3' ' N ' ' A' ' 21' ' ' GLU . 1.7 pt-20 -74.07 -30.36 62.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 110.3 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.428 ' N ' ' HG3' ' A' ' 20' ' ' GLU . 1.4 tt0 -72.39 -53.04 13.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.29 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.954 HG22 HD11 ' A' ' 38' ' ' LEU . 5.2 p -58.06 -42.17 82.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 109.367 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.467 ' HA ' HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -67.99 -32.67 73.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.541 1.151 . . . . 0.0 109.295 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.455 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -73.38 -30.11 63.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.555 1.159 . . . . 0.0 109.315 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.569 ' CD2' HG13 ' A' ' 9' ' ' ILE . 4.3 t80 -69.44 -57.25 5.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 111.006 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . 0.482 HG11 HD13 ' A' ' 38' ' ' LEU . 11.3 p -62.59 -35.26 69.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.48 -40.81 62.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 110.034 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.83 -34.37 0.93 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.43 1.081 . . . . 0.0 109.342 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.8 tttt -74.73 -71.39 0.35 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.359 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 8.9 mmt85 -144.54 -173.22 3.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.108 . . . . 0.0 110.248 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.92 57.43 1.48 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 109.334 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.488 ' O ' HD12 ' A' ' 32' ' ' ILE . 1.3 pp -91.1 55.27 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 53.0 51.92 14.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.402 ' O ' ' C ' ' A' ' 35' ' ' GLU . 1.2 t-20 -75.16 -42.01 56.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.256 -179.917 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.499 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 1.6 tm-20 -38.97 -33.95 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.147 . . . . 0.0 110.33 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.418 ' NE2' HD12 ' A' ' 40' ' ' LEU . 6.4 tm0? -66.54 -61.2 2.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.097 . . . . 0.0 110.281 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 40' ' ' LEU . 0.8 OUTLIER -64.22 -60.49 3.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.954 HD11 HG22 ' A' ' 22' ' ' VAL . 4.2 tt -40.7 -55.67 2.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.499 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 18.1 tm0? -54.98 -40.96 70.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.545 1.153 . . . . 0.0 110.257 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 37' ' ' LEU . 0.3 OUTLIER -61.03 -60.92 3.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 109.33 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 4.9 mt -51.95 -60.63 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.128 . . . . 0.0 109.267 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . 0.486 ' CE1' ' OD2' ' A' ' 46' ' ' ASP . 32.0 t80 -40.06 -56.45 1.86 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 0.0 111.01 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -53.17 -48.68 67.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 9.1 t -53.05 -52.11 59.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 110.024 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.446 ' O ' ' N ' ' A' ' 47' ' ' ALA . 78.9 mt -64.89 -60.04 3.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 0.0 109.321 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . 0.486 ' OD2' ' CE1' ' A' ' 42' ' ' PHE . 0.8 OUTLIER -48.53 94.48 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -80.37 -42.08 23.49 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -74.18 -40.33 62.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 87.57 29.69 20.81 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.515 1.134 . . . . 0.0 111.019 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 4.7 p30 -66.58 -10.53 46.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 0.759 . . . . 0.0 109.331 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 79.23 -4.51 62.57 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.5 1.125 . . . . 0.0 111.061 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . 0.403 ' CB ' ' O ' ' A' ' 17' ' ' VAL . 1.8 mp0 -131.05 169.85 15.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 0.804 . . . . 0.0 110.28 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.518 ' O ' ' HB1' ' A' ' 16' ' ' ALA . 0.7 OUTLIER -143.21 -173.69 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.107 . . . . 0.0 109.272 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 14.3 p30 -130.02 177.98 6.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.317 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.449 ' HA ' ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -55.16 -30.0 58.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.238 -179.935 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 43.3 t-20 -70.98 -60.57 2.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -58.85 -32.46 69.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 110.364 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.408 ' HB2' HD12 ' A' ' 53' ' ' ILE . 57.4 t80 -71.52 -37.14 71.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 110.955 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -65.71 -47.39 75.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.581 1.175 . . . . 0.0 109.314 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.53 -38.48 77.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -60.81 -52.27 65.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 111.022 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 61.2 t80 . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.471 1.107 . . . . 0.0 110.945 179.97 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.725 ' O ' HG23 ' A' ' 79' ' ' VAL . 2.7 pt -63.32 -29.84 48.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.25 -179.904 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -62.58 -58.03 13.97 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.505 1.128 . . . . 0.0 111.012 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.87 HD13 ' O ' ' A' ' 77' ' ' LEU . 1.2 tm? -61.39 -33.9 74.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.319 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 12.0 tmtt? -61.67 -54.29 44.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.339 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . 0.725 HG23 ' O ' ' A' ' 75' ' ' ILE . 79.3 t -53.22 -59.1 1.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.346 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -43.66 -59.71 2.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.412 ' CE1' HD11 ' A' ' 77' ' ' LEU . 0.3 OUTLIER -45.42 -45.15 12.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.158 . . . . 0.0 111.093 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.472 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -64.22 -37.26 86.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.272 179.965 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.89 -49.21 77.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.576 1.173 . . . . 0.0 109.296 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . 0.402 ' HG2' ' CE1' ' A' ' 100' ' ' PHE . 0.0 OUTLIER -53.39 -50.59 64.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 111.016 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -58.26 93.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.252 -179.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 7.4 p -82.26 -10.34 12.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -74.41 -33.89 63.12 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 78.28 72.07 1.18 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.575 1.172 . . . . 0.0 110.998 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -136.45 -47.19 0.62 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.514 0.773 . . . . 0.0 109.258 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 104.59 22.26 8.66 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.443 1.089 . . . . 0.0 110.995 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . 0.413 ' O ' HD12 ' A' ' 92' ' ' LEU . 3.4 pttt -140.33 173.63 11.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 0.768 . . . . 0.0 109.274 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . 0.413 HD12 ' O ' ' A' ' 91' ' ' LYS . 0.3 OUTLIER -154.48 167.74 29.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 109.228 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.6 p -126.91 174.52 8.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 110.357 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.91 -31.09 71.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.577 1.173 . . . . 0.0 109.281 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -74.09 -38.44 63.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 110.341 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 39.3 tt0 -74.84 -44.92 46.55 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.399 1.062 . . . . 0.0 110.377 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . 0.421 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.4 OUTLIER -61.58 -44.48 98.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.606 1.191 . . . . 0.0 109.284 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . 0.482 ' O ' ' CG ' ' A' ' 102' ' ' LYS . 6.5 t -73.13 -29.96 63.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.387 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 3.7 m -69.62 -40.25 76.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.041 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.402 ' CE1' ' HG2' ' A' ' 84' ' ' MET . 4.8 m-85 -75.2 -46.89 31.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.551 1.157 . . . . 0.0 111.003 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.481 ' CE2' HG21 ' A' ' 109' ' ' VAL . 6.2 m-85 -68.15 -29.92 68.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.14 . . . . 0.0 110.968 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . 0.482 ' CG ' ' O ' ' A' ' 98' ' ' THR . 0.1 OUTLIER -42.75 -37.97 1.94 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.098 . . . . 0.0 109.328 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.46 -40.82 8.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 109.322 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -81.7 -51.14 8.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.13 . . . . 0.0 109.553 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 95.42 11.66 55.38 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.49 1.119 . . . . 0.0 111.021 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 108' ' ' LYS . 42.3 pt -68.58 74.66 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 0.761 . . . . 0.0 109.32 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.747 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.0 OUTLIER -39.26 -28.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.115 . . . . 0.0 110.314 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 106' ' ' ILE . 0.0 OUTLIER -48.85 -54.5 15.0 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . 0.832 ' O ' HG23 ' A' ' 113' ' ' VAL . 0.5 OUTLIER -47.33 -30.31 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 -179.952 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.747 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -64.45 -42.5 95.93 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.445 1.091 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.419 ' N ' ' O ' ' A' ' 108' ' ' LYS . 0.4 OUTLIER -68.08 -46.45 70.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.105 . . . . 0.0 110.247 -179.976 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 61.9 mt-30 -63.6 -29.78 70.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 110.259 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . 0.832 HG23 ' O ' ' A' ' 109' ' ' VAL . 32.0 t -72.15 -45.1 63.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.418 1.074 . . . . 0.0 109.249 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 12.4 mtp -61.26 -40.65 94.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 111.024 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.33 -30.19 60.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . 0.494 ' HB2' ' CZ ' ' A' ' 132' ' ' PHE . . . -58.6 -50.23 74.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.272 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -79.94 84.0 5.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.279 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -95.43 -43.24 8.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.342 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 2.1 p30 -53.41 -36.96 62.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 0.0 109.268 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 87.74 107.74 0.95 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 110.954 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -157.56 -47.93 0.07 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 0.746 . . . . 0.0 109.272 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 121.84 -32.8 4.48 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.564 1.165 . . . . 0.0 110.995 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 29.9 p90 -127.14 156.39 41.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.45 0.735 . . . . 0.0 110.987 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 1.9 pt -121.75 -176.51 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 109.318 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 10.9 p -141.49 -172.59 3.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.1 . . . . 0.0 110.427 179.926 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 1.4 mt -74.77 -41.38 60.15 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -67.51 -49.95 61.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.274 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 72.4 tt0 -58.9 -36.59 74.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 110.256 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . 0.404 ' CD1' ' C ' ' A' ' 129' ' ' PHE . 6.3 t80 -71.03 -37.93 72.59 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 110.966 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.51 -44.33 96.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.353 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -72.28 -32.07 66.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 110.262 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . 0.494 ' CZ ' ' HB2' ' A' ' 116' ' ' ALA . 4.1 t80 -67.77 -35.07 78.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -50.29 -29.78 10.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 110.006 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 2.0 tt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 179.963 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.5 ' OE2' ' HB2' ' A' ' 59' ' ' ALA . 1.5 mt-10 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 3' ' ' GLU . . . -39.55 -30.69 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.299 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.446 ' O ' ' N ' ' A' ' 8' ' ' GLU . 0.0 OUTLIER -61.38 -58.12 9.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.399 1.062 . . . . 0.0 109.301 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.574 ' CE2' ' HB ' ' A' ' 17' ' ' VAL . 0.7 OUTLIER -41.32 -45.12 2.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 110.986 179.956 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.62 -34.96 60.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 0.0 109.248 -179.92 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 5' ' ' LEU . 7.1 tt0 -50.19 -52.07 38.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.459 1.099 . . . . 0.0 110.283 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.556 ' HB ' ' CE2' ' A' ' 25' ' ' PHE . 0.6 OUTLIER -63.33 -29.4 47.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.238 -179.922 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.412 ' CG ' ' O ' ' A' ' 10' ' ' ASP . 17.3 t70 -78.12 55.99 1.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.422 HG23 ' O ' ' A' ' 8' ' ' GLU . 4.9 t -62.53 -31.49 52.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 5.9 p30 -44.4 -27.13 0.41 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.562 1.164 . . . . 0.0 109.306 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . 0.419 ' N ' ' C ' ' A' ' 11' ' ' VAL . . . 79.95 115.37 0.28 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.523 1.14 . . . . 0.0 110.968 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 48.8 t0 -179.21 -39.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 0.782 . . . . 0.0 109.279 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 90.46 -11.0 72.74 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.524 1.14 . . . . 0.0 110.923 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -119.91 161.87 20.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 0.756 . . . . 0.0 109.314 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.649 HG22 ' HB2' ' A' ' 21' ' ' GLU . 1.3 p -120.89 -172.63 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . 0.645 ' H ' HG22 ' A' ' 17' ' ' VAL . 27.7 p -149.83 -172.36 4.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 110.006 179.912 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.523 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 20.6 p90 -73.2 -35.1 66.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 111.014 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.523 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 3.6 tt0 -76.39 -42.3 44.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.649 ' HB2' HG22 ' A' ' 17' ' ' VAL . 47.7 mt-10 -68.72 -44.7 73.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.096 . . . . 0.0 110.218 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.52 HG13 ' N ' ' A' ' 23' ' ' LYS . 9.4 p -62.44 -52.1 64.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 0.0 109.318 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.885 ' HA ' HD13 ' A' ' 38' ' ' LEU . 36.4 pttt -60.96 -30.31 70.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 109.317 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -72.82 -40.86 65.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.325 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.556 ' CE2' ' HB ' ' A' ' 9' ' ' ILE . 0.6 OUTLIER -59.41 -50.41 74.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.998 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . 0.929 HG11 HD12 ' A' ' 38' ' ' LEU . 4.2 p -70.64 -33.47 53.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.449 ' C ' ' N ' ' A' ' 29' ' ' LYS . 30.3 t -63.72 -42.74 97.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.559 1.162 . . . . 0.0 109.987 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 27' ' ' SER . 0.1 OUTLIER -40.17 -29.94 0.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.414 1.071 . . . . 0.0 109.288 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.449 ' N ' ' C ' ' A' ' 27' ' ' SER . 0.6 OUTLIER -76.21 -71.32 0.39 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.232 -179.942 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 1.6 mtt-85 -138.83 -174.18 3.77 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 110.286 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -135.91 67.19 1.48 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.097 . . . . 0.0 109.276 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -98.2 44.67 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.271 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 59.07 38.17 24.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.403 ' O ' ' C ' ' A' ' 35' ' ' GLU . 2.6 p30 -64.51 -41.74 96.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 109.34 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' A' ' 34' ' ' ASN . 2.0 tm-20 -38.83 -42.77 0.86 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.285 179.927 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 7.7 tt0 -68.35 -62.11 1.54 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 110.31 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -49.16 -60.43 2.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.399 1.062 . . . . 0.0 109.27 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.929 HD12 HG11 ' A' ' 26' ' ' VAL . 0.7 OUTLIER -49.2 -41.57 37.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.321 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 17.3 mt-30 -59.8 -34.14 72.65 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.156 . . . . 0.0 110.245 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.27 -61.03 1.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.872 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.579 HG23 ' H ' ' A' ' 42' ' ' PHE . 12.6 tt -56.5 -60.49 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . 0.579 ' H ' HG23 ' A' ' 41' ' ' ILE . 35.4 t80 -42.94 -58.21 2.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 110.982 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 22.9 ttpp -55.02 -43.11 73.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -54.67 -60.27 3.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.002 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.402 HD13 ' HA ' ' A' ' 61' ' ' PHE . 2.4 mp -58.52 -48.6 85.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 109.28 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 5.6 t0 -82.91 87.45 6.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.309 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -105.06 -20.51 13.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.235 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . 0.403 ' OD1' ' C ' ' A' ' 48' ' ' ASP . 0.6 OUTLIER -60.18 -20.02 56.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 82.78 49.5 5.07 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.546 1.154 . . . . 0.0 110.972 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -101.49 -37.57 8.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.465 0.744 . . . . 0.0 109.308 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 81.19 -7.75 59.59 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.491 1.119 . . . . 0.0 111.035 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 23.5 mt-10 -129.41 172.36 11.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 0.788 . . . . 0.0 110.29 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.477 HG22 ' HB3' ' A' ' 57' ' ' GLU . 0.5 OUTLIER -147.02 177.58 1.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.295 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . 0.473 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 2.4 p30 -130.07 -175.55 3.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 59.4 mt-30 -53.01 -52.62 57.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.128 . . . . 0.0 110.336 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 21.4 t30 -66.55 -59.5 3.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 109.227 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.477 ' HB3' HG22 ' A' ' 53' ' ' ILE . 1.5 tt0 -49.6 -30.16 8.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.158 . . . . 0.0 110.346 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.473 ' CB ' ' O ' ' A' ' 54' ' ' ASP . 14.7 t80 -73.91 -45.65 49.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.115 . . . . 0.0 111.036 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.5 ' HB2' ' OE2' ' A' ' 3' ' ' GLU . . . -56.86 -43.93 81.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.454 1.096 . . . . 0.0 109.314 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 10.7 mttt -70.49 -44.87 66.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 1.145 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . 0.402 ' HA ' HD13 ' A' ' 45' ' ' ILE . 0.1 OUTLIER -54.47 -35.23 62.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 0.0 110.947 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 5.0 t80 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.996 -179.958 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.346 -0.612 . . . . 0.0 109.346 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.536 ' O ' HG23 ' A' ' 79' ' ' VAL . 23.0 mt -65.95 -31.97 56.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.407 1.067 . . . . 0.0 109.215 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -70.79 -54.14 10.34 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.556 1.16 . . . . 0.0 110.975 -179.901 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.8 tp -59.96 -30.99 69.47 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.462 0.743 . . . . 0.0 109.297 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.47 ' HE2' HD12 ' A' ' 130' ' ' LEU . 7.8 mtmt -73.01 -39.15 66.27 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.108 . . . . 0.0 109.357 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . 0.536 HG23 ' O ' ' A' ' 75' ' ' ILE . 2.9 t -60.52 -45.47 96.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.545 1.153 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 83' ' ' LEU . 0.1 OUTLIER -63.53 -55.94 19.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.291 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.553 ' CE1' ' CE1' ' A' ' 129' ' ' PHE . 0.3 OUTLIER -43.99 -45.57 7.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 111.005 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.48 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -73.32 -30.15 63.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.405 1.066 . . . . 0.0 109.29 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 80' ' ' LEU . 1.0 OUTLIER -64.37 -31.67 72.97 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.325 179.947 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 33.6 mtt -69.8 -47.3 63.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 1.16 . . . . 0.0 110.966 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.8 t0 -80.79 91.7 5.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.102 . . . . 0.0 109.317 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . 0.466 HG22 ' O ' ' A' ' 86' ' ' VAL . 14.8 p -105.19 13.23 7.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 109.354 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -91.54 -36.01 13.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 100.11 58.47 0.87 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.478 1.111 . . . . 0.0 111.051 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 37.9 t0 -107.46 -57.46 2.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.534 0.785 . . . . 0.0 109.233 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . 0.433 ' O ' HD23 ' A' ' 126' ' ' LEU . . . 113.38 -31.49 6.64 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.493 1.121 . . . . 0.0 110.943 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . 0.636 ' C ' HD22 ' A' ' 92' ' ' LEU . 1.7 pttt -119.92 157.71 28.2 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.47 0.747 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . 0.636 HD22 ' C ' ' A' ' 91' ' ' LYS . 4.3 mm? -124.46 165.76 17.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 0.0 109.318 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 79.0 p -126.7 179.49 5.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 110.41 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . 0.415 ' O ' ' HB ' ' A' ' 98' ' ' THR . 10.1 tmtt? -75.1 -35.93 61.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -73.42 -38.21 65.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 110.243 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.429 ' CD ' ' CD1' ' A' ' 92' ' ' LEU . 85.3 tt0 -72.22 -50.98 23.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.348 179.907 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . 0.447 ' CG1' ' N ' ' A' ' 98' ' ' THR . 3.6 p -56.49 -47.84 81.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . 0.447 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 3.7 t -69.22 -30.05 68.13 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 1.115 . . . . 0.0 110.453 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.22 -45.09 93.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.961 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.7 -40.16 56.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.975 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.856 ' CE2' HG21 ' A' ' 109' ' ' VAL . 1.1 m-85 -63.18 -31.52 72.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.554 1.159 . . . . 0.0 110.974 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 3.0 ttpp -47.0 -42.7 18.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.335 179.921 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -53.86 -34.52 59.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . 0.434 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.2 OUTLIER -74.18 -57.5 3.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 109.567 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.41 -35.46 2.41 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.415 1.072 . . . . 0.0 111.028 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.684 ' O ' HG12 ' A' ' 109' ' ' VAL . 12.0 tt -68.17 77.33 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.562 0.801 . . . . 0.0 109.229 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -71.29 -31.42 67.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.241 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 111' ' ' GLU . 13.1 pttt -44.41 -29.96 0.77 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 109.311 -179.95 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . 0.856 HG21 ' CE2' ' A' ' 101' ' ' PHE . 12.4 p -48.43 -34.39 5.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.4 ' HB1' ' HE2' ' A' ' 94' ' ' LYS . . . -63.6 -36.35 83.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.448 ' N ' ' O ' ' A' ' 108' ' ' LYS . 11.4 tp10 -73.78 -35.27 64.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 110.24 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -66.12 -52.98 43.47 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 110.337 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 8.4 p -66.08 -34.48 70.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.44 1.087 . . . . 0.0 109.37 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 21.6 ttm -62.65 -41.16 98.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.507 1.13 . . . . 0.0 111.033 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 8.6 mttt -74.9 -32.15 61.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.319 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.8 -46.49 81.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.364 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . 0.405 ' C ' ' N ' ' A' ' 119' ' ' ASN . 21.5 t70 -42.84 -67.72 0.25 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 43.85 29.14 0.28 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 109.346 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . 0.405 ' N ' ' C ' ' A' ' 117' ' ' ASP . 24.0 m120 -108.68 -40.93 4.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 102.31 72.76 0.95 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.55 1.156 . . . . 0.0 110.959 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . 0.408 ' N ' ' OD1' ' A' ' 121' ' ' ASP . 5.4 p-10 -172.21 -43.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 0.778 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 86.78 21.51 50.22 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.499 1.125 . . . . 0.0 111.02 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 -122.77 166.71 14.51 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 0.746 . . . . 0.0 111.018 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 3.6 tt -156.36 161.01 2.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 25.8 p -129.22 -175.93 3.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 110.441 179.933 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . 0.433 HD23 ' O ' ' A' ' 90' ' ' GLY . 0.6 OUTLIER -73.93 -44.99 53.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.565 1.166 . . . . 0.0 109.331 -179.989 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.35 -46.88 84.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.148 . . . . 0.0 110.292 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 44.1 tt0 -60.54 -39.24 87.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 110.324 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . 0.553 ' CE1' ' CE1' ' A' ' 81' ' ' TYR . 51.6 t80 -69.61 -32.24 70.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 111.041 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . 0.47 HD12 ' HE2' ' A' ' 78' ' ' LYS . 7.9 tt -66.15 -52.78 45.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.279 -179.923 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -65.61 -43.12 90.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 110.338 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 4.1 t80 -52.45 -55.51 21.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -50.32 -31.37 14.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.128 . . . . 0.0 110.046 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.283 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 110.249 -0.278 . . . . 0.0 110.249 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -45.61 -34.3 3.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 109.282 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -47.52 -50.26 23.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.417 1.073 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.815 ' CZ ' HG21 ' A' ' 17' ' ' VAL . 0.6 OUTLIER -57.41 -33.06 67.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 111.03 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.67 -34.56 62.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 109.363 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.6 tt0 -66.81 -59.8 3.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 110.323 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.44 ' O ' HD13 ' A' ' 9' ' ' ILE . 0.4 OUTLIER -44.68 -34.09 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 179.931 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 33.5 t0 -71.23 73.38 0.67 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 70.3 t -48.74 -42.76 13.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 109.259 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.2 m120 -44.58 -48.9 10.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 86.6 56.3 2.27 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.537 1.148 . . . . 0.0 111.024 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.424 ' OD2' ' HB3' ' A' ' 16' ' ' ALA . 3.9 p-10 -115.24 -36.4 4.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 0.762 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 103.59 18.09 15.35 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.462 1.102 . . . . 0.0 110.995 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.424 ' HB3' ' OD2' ' A' ' 14' ' ' ASP . . . -138.29 174.55 10.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 0.77 . . . . 0.0 109.285 -179.94 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.815 HG21 ' CZ ' ' A' ' 6' ' ' PHE . 5.1 m -138.16 -175.9 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 10.6 p -138.63 163.79 31.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 110.027 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.465 ' HA ' ' CE2' ' A' ' 42' ' ' PHE . 6.8 t80 -46.08 -49.09 16.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.577 1.173 . . . . 0.0 111.038 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 15.6 tt0 -65.83 -40.76 92.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.324 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -66.56 -33.33 75.44 Favored 'General case' 0 C--N 1.323 -0.543 0 O-C-N 124.5 1.125 . . . . 0.0 110.235 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.681 ' CG1' HD11 ' A' ' 38' ' ' LEU . 13.0 t -65.27 -57.61 10.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.42 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.3 OUTLIER -61.07 -29.91 70.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.506 1.129 . . . . 0.0 109.22 -179.906 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.42 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -65.43 -43.19 91.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.142 . . . . 0.0 109.304 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -64.74 -47.2 79.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 1.102 . . . . 0.0 110.997 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 2.1 t -61.93 -37.38 78.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 9.4 t -48.99 -29.63 5.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.519 1.137 . . . . 0.0 109.968 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.09 -29.61 68.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.151 . . . . 0.0 109.265 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -74.32 -79.27 0.09 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 2.2 mmt180 -121.56 -168.47 1.69 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.475 1.11 . . . . 0.0 110.297 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -154.69 47.69 0.57 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 0.0 109.295 -179.929 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.52 HG22 ' N ' ' A' ' 33' ' ' LYS . 12.6 mt -100.15 -76.12 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.563 1.164 . . . . 0.0 109.336 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.52 ' N ' HG22 ' A' ' 32' ' ' ILE . 0.0 OUTLIER -137.11 38.89 2.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.251 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.503 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 5.6 p-10 -65.63 -37.02 85.38 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.53 1.144 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.462 ' CD ' ' N ' ' A' ' 36' ' ' GLN . 1.5 pp20? -58.77 -51.9 68.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.339 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.462 ' N ' ' CD ' ' A' ' 35' ' ' GLU . 11.1 tt0 -70.73 -60.56 2.18 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.551 1.157 . . . . 0.0 110.258 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -44.8 -55.34 5.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.681 HD11 ' CG1' ' A' ' 22' ' ' VAL . 3.3 tm? -56.02 -43.25 77.59 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.39 1.056 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 19.9 tt0 -60.54 -31.57 70.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 0.0 110.268 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.427 HD22 ' HA ' ' A' ' 40' ' ' LEU . 0.2 OUTLIER -68.71 -60.83 2.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 179.959 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.466 HG23 ' N ' ' A' ' 42' ' ' PHE . 1.7 tp -54.67 -54.16 25.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.128 . . . . 0.0 109.358 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . 0.466 ' N ' HG23 ' A' ' 41' ' ' ILE . 43.2 t80 -46.32 -59.95 2.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 111.034 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 1.6 mttm -50.6 -39.49 50.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.57 1.169 . . . . 0.0 109.358 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.21 -41.56 96.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 109.941 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.452 HD13 ' CD2' ' A' ' 61' ' ' PHE . 92.8 mt -74.47 -60.37 2.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -45.18 103.99 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -99.53 -43.17 6.62 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 109.26 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -72.3 -55.89 6.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 112.22 27.79 3.81 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.419 1.074 . . . . 0.0 111.061 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -76.76 -22.17 54.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 0.79 . . . . 0.0 109.283 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 69.9 20.34 76.02 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.474 1.109 . . . . 0.0 111.044 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -131.22 163.32 28.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 0.765 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.58 HG23 ' HB3' ' A' ' 57' ' ' GLU . 32.8 mt -141.66 152.32 19.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.559 1.162 . . . . 0.0 109.319 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -119.99 -176.02 3.1 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.407 1.067 . . . . 0.0 109.271 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 10.9 pt20 -57.64 -43.49 84.93 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.491 1.119 . . . . 0.0 110.321 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -65.9 -61.16 2.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.58 ' HB3' HG23 ' A' ' 53' ' ' ILE . 2.1 mt-10 -52.97 -33.44 51.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.158 . . . . 0.0 110.368 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 25.0 t80 -66.43 -50.52 63.11 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.443 1.089 . . . . 0.0 111.039 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -55.19 -39.2 69.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 2.3 mmtt -75.09 -30.1 60.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 179.931 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . 0.452 ' CD2' HD13 ' A' ' 45' ' ' ILE . 12.5 t80 -61.77 -44.17 97.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.436 1.085 . . . . 0.0 111.027 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 2.3 t80 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 110.969 -179.928 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 44.7 tttp . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -58.52 -36.84 61.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.473 1.108 . . . . 0.0 109.349 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -61.26 -55.5 28.92 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.521 1.138 . . . . 0.0 110.96 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.705 HD11 ' CE1' ' A' ' 129' ' ' PHE . 9.7 tt -63.22 -34.1 76.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 0.726 . . . . 0.0 109.341 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 12.5 tttt -59.76 -45.84 91.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 41.1 t -62.79 -53.19 50.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.58 1.175 . . . . 0.0 109.31 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -48.0 -53.6 15.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.698 ' CE1' HD12 ' A' ' 126' ' ' LEU . 1.2 t80 -59.29 -34.82 72.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.429 1.081 . . . . 0.0 111.096 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.6 tmtt? -65.49 -33.57 76.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -75.03 -35.41 61.94 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.603 1.189 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 1.5 mtm -71.19 -56.36 6.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 111.027 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . 0.686 ' CG ' HD21 ' A' ' 92' ' ' LEU . 3.6 m-20 -72.21 62.23 0.48 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 11.0 p -75.95 -6.96 9.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.5 p-10 -89.57 -43.26 10.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.346 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 96.64 56.49 1.16 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.541 1.15 . . . . 0.0 111.005 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -98.4 -52.18 3.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 0.78 . . . . 0.0 109.281 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 120.67 -40.01 2.27 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.534 1.146 . . . . 0.0 110.967 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . 0.65 ' C ' HD22 ' A' ' 92' ' ' LEU . 0.0 OUTLIER -120.18 154.77 34.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 0.784 . . . . 0.0 109.301 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . 0.686 HD21 ' CG ' ' A' ' 85' ' ' ASP . 3.1 mm? -119.88 171.25 8.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.327 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 30.0 p -129.0 176.04 8.2 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 110.41 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . 0.423 ' O ' ' HB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -69.98 -38.58 76.08 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -72.42 -36.84 68.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.151 . . . . 0.0 110.319 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 40.6 tt0 -72.92 -53.34 11.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 110.354 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . 0.536 HG22 ' CD2' ' A' ' 101' ' ' PHE . 2.0 p -54.66 -47.03 73.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.305 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . 0.476 ' O ' ' CB ' ' A' ' 102' ' ' LYS . 3.2 t -70.59 -30.06 66.64 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 110.397 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.8 m -66.77 -43.23 84.6 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 109.97 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -75.17 -52.73 10.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 111.037 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.568 ' CD2' ' CG1' ' A' ' 109' ' ' VAL . 4.4 m-85 -56.79 -50.46 72.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 111.058 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . 0.476 ' CB ' ' O ' ' A' ' 98' ' ' THR . 7.2 tmtm? -46.28 -36.34 6.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 22.4 tttt -52.35 -38.02 57.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.157 . . . . 0.0 109.284 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.5 OUTLIER -82.82 -49.81 9.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.127 . . . . 0.0 109.608 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 135.93 -18.36 3.8 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.543 1.152 . . . . 0.0 111.007 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.538 ' O ' HG12 ' A' ' 109' ' ' VAL . 1.2 tp -72.15 73.03 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.443 0.731 . . . . 0.0 109.263 -179.935 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.723 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 8.4 pt-20 -75.03 -29.82 60.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.443 1.089 . . . . 0.0 110.269 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.6 OUTLIER -45.08 -57.48 3.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.601 1.188 . . . . 0.0 109.304 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . 0.701 ' O ' HG23 ' A' ' 113' ' ' VAL . 2.6 p -45.32 -33.18 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.425 1.078 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.723 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -65.54 -44.71 86.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.154 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 108' ' ' LYS . 1.1 tp10 -66.85 -41.05 87.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 110.272 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -66.47 -39.45 88.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.538 1.148 . . . . 0.0 110.32 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . 0.701 HG23 ' O ' ' A' ' 109' ' ' VAL . 53.4 t -70.27 -34.51 58.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -67.1 -40.55 86.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 110.959 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -30.24 60.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.296 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . 0.422 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -61.67 -51.64 67.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.248 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 20.8 t70 -69.21 69.24 0.21 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.283 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -108.95 27.88 9.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.097 . . . . 0.0 109.323 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . 0.527 ' H ' ' ND2' ' A' ' 119' ' ' ASN . 0.9 OUTLIER -98.24 -22.23 16.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 95.86 83.86 1.67 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.524 1.14 . . . . 0.0 110.95 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -158.05 -49.35 0.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.522 0.778 . . . . 0.0 109.298 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . 0.453 ' C ' ' CD1' ' A' ' 123' ' ' TYR . . . 104.43 -24.62 28.34 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.49 1.118 . . . . 0.0 111.062 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.453 ' CD1' ' C ' ' A' ' 122' ' ' GLY . 1.1 m-85 -125.62 -179.37 4.61 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 0.75 . . . . 0.0 110.978 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 14.1 tt -155.4 166.32 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 109.262 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 18.3 p -119.85 169.94 9.69 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.377 1.048 . . . . 0.0 110.374 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . 0.706 ' O ' HD23 ' A' ' 126' ' ' LEU . 2.6 tt -60.71 -50.56 73.01 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.432 1.083 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -57.75 -51.12 70.88 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.501 1.126 . . . . 0.0 110.327 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 73.3 tt0 -57.67 -41.77 82.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.323 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . 0.705 ' CE1' HD11 ' A' ' 77' ' ' LEU . 2.4 t80 -59.55 -52.47 65.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 111.001 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . 0.726 HD13 ' C ' ' A' ' 130' ' ' LEU . 1.5 tm? -53.33 -60.18 3.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 109.313 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . 0.538 ' N ' HD13 ' A' ' 130' ' ' LEU . 2.6 tt0 -53.41 -31.88 47.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -74.67 -38.55 62.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.973 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 21.3 t -49.01 -30.95 6.71 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.029 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 5.2 tp . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.362 179.924 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 13.3 pt-20 . . . . . 0 N--CA 1.455 -0.208 0 N-CA-C 110.252 -0.277 . . . . 0.0 110.252 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -48.05 -41.04 24.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 6.9 mp -46.01 -59.76 2.66 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.555 1.159 . . . . 0.0 109.309 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.96 ' CZ ' HG21 ' A' ' 17' ' ' VAL . 4.0 t80 -52.38 -30.48 29.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.1 -35.62 64.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.431 1.082 . . . . 0.0 109.341 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 12.2 tt0 -65.44 -50.54 65.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -45.26 -36.03 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 109.276 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.411 ' O ' ' N ' ' A' ' 13' ' ' GLY . 0.5 OUTLIER -70.17 75.0 0.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.274 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 69.1 t -49.46 -49.54 18.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.348 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . 0.455 HD22 ' N ' ' A' ' 14' ' ' ASP . 0.7 OUTLIER -54.96 -26.31 35.54 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 179.938 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . 0.411 ' N ' ' O ' ' A' ' 10' ' ' ASP . . . 65.64 60.15 6.9 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.476 ' OD1' ' HB3' ' A' ' 16' ' ' ALA . 0.6 OUTLIER -103.79 -38.09 7.19 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.479 0.752 . . . . 0.0 109.25 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 101.63 35.31 4.11 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.465 1.103 . . . . 0.0 111.068 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.476 ' HB3' ' OD1' ' A' ' 14' ' ' ASP . . . -156.53 159.13 38.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 0.791 . . . . 0.0 109.352 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.96 HG21 ' CZ ' ' A' ' 6' ' ' PHE . 2.0 t -121.53 155.66 25.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.554 1.159 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 14.7 p -119.9 175.76 5.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 0.0 110.035 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.593 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 7.2 p90 -58.38 -43.76 88.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.981 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.593 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 1.5 tt0 -73.5 -34.98 65.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.323 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -68.85 -44.2 73.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 0.0 110.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.988 ' CG1' HD11 ' A' ' 38' ' ' LEU . 3.9 p -65.85 -37.15 79.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.415 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -70.14 -33.08 71.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.581 1.176 . . . . 0.0 109.235 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.415 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -68.48 -40.53 80.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -67.27 -51.7 49.7 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.593 1.183 . . . . 0.0 111.06 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . 0.428 ' CG1' ' HB2' ' A' ' 34' ' ' ASN . 0.7 OUTLIER -60.36 -44.68 96.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.574 1.171 . . . . 0.0 109.283 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.417 ' N ' ' CG1' ' A' ' 26' ' ' VAL . 41.8 t -48.53 -34.72 11.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.555 1.159 . . . . 0.0 110.024 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.6 tttt -43.61 -29.41 0.49 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.405 ' N ' ' C ' ' A' ' 27' ' ' SER . 6.6 tptt -74.73 -79.43 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 0.0 109.334 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 23.3 mtp180 -135.22 -175.84 4.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 110.321 179.935 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.73 57.59 1.5 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -93.75 -37.14 7.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 109.301 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 174.97 41.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.502 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 2.1 p-10 -70.88 -29.02 64.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -56.3 -60.24 3.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 110.291 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 13.5 tt0 -64.92 -61.41 2.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -41.75 -56.85 2.52 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.988 HD11 ' CG1' ' A' ' 22' ' ' VAL . 3.4 tm? -52.04 -45.83 64.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.96 -36.22 74.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 110.262 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -65.81 -62.33 1.57 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.137 . . . . 0.0 109.302 -179.93 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.407 HG22 ' HA ' ' A' ' 38' ' ' LEU . 5.2 tp -49.19 -51.69 12.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.229 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . 0.447 ' CE2' ' HA ' ' A' ' 19' ' ' TYR . 8.1 t80 -50.91 -56.92 10.0 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.431 1.082 . . . . 0.0 111.019 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -52.13 -30.23 25.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 0.0 109.331 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.66 -61.88 1.68 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 110.012 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.862 HD12 ' N ' ' A' ' 46' ' ' ASP . 2.9 pp -57.32 -47.55 84.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 0.0 109.267 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . 0.862 ' N ' HD12 ' A' ' 45' ' ' ILE . 0.7 OUTLIER -69.63 92.84 0.67 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.314 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.02 -33.54 59.67 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -75.05 -46.07 37.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 89.2 39.91 6.28 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.481 1.113 . . . . 0.0 111.04 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . 0.438 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 4.7 p-10 -80.83 -12.77 59.38 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.466 0.745 . . . . 0.0 109.317 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 79.94 -1.34 79.74 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.558 1.161 . . . . 0.0 111.067 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . 0.444 ' O ' HG23 ' A' ' 53' ' ' ILE . 2.1 mt-10 -128.89 170.19 13.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 0.781 . . . . 0.0 110.309 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.54 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.3 OUTLIER -156.66 176.53 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.277 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -119.87 -177.92 3.52 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.433 1.083 . . . . 0.0 109.259 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 13.8 pt20 -60.58 -31.4 70.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.148 . . . . 0.0 110.329 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -68.4 -60.22 2.6 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.54 ' CD ' HG22 ' A' ' 53' ' ' ILE . 41.3 mt-10 -56.42 -31.07 63.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.359 179.926 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.774 ' CD1' ' CE1' ' A' ' 6' ' ' PHE . 3.4 t80 -68.41 -50.05 55.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -56.02 -47.31 78.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.331 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 10.1 mttp -66.79 -37.67 85.03 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.525 1.141 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -60.82 -37.12 80.92 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.5 1.125 . . . . 0.0 110.935 -179.938 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 9.7 t80 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.954 -179.953 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 6.0 mmtm . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.352 -0.611 . . . . 0.0 109.352 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 3.2 mm -54.52 -35.44 31.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.269 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -62.3 -58.84 10.8 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.552 1.157 . . . . 0.0 111.032 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.2 mp -57.02 -30.21 64.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 0.742 . . . . 0.0 109.275 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.44 -51.57 59.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.281 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 2.7 t -55.66 -44.38 76.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.504 1.127 . . . . 0.0 109.242 -179.95 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.01 -49.84 75.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.38 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 6.3 t80 -51.41 -51.36 55.41 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.134 . . . . 0.0 110.99 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.498 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -65.32 -33.84 76.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -57.27 -43.14 82.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 109.287 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . 0.458 ' HA ' ' CZ ' ' A' ' 100' ' ' PHE . 11.3 mtt -62.57 -34.69 77.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 111.051 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 70.3 m-20 -77.07 75.98 3.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 12.1 p -67.13 -22.93 29.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 0.0 109.363 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . 0.441 ' OD1' ' N ' ' A' ' 88' ' ' GLY . 3.0 p30 -75.07 -44.56 46.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.253 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . 0.441 ' N ' ' OD1' ' A' ' 87' ' ' ASP . . . 97.51 75.9 1.26 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.507 1.13 . . . . 0.0 110.969 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -129.51 -47.72 1.17 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 0.749 . . . . 0.0 109.299 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 104.51 30.01 5.13 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -146.99 152.82 39.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 0.782 . . . . 0.0 109.312 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . 0.555 HD21 ' HB ' ' A' ' 97' ' ' VAL . 0.2 OUTLIER -134.05 157.15 46.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.434 1.084 . . . . 0.0 109.325 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . 0.518 HG22 ' CD2' ' A' ' 123' ' ' TYR . 1.7 p -119.72 176.89 5.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.414 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . 0.557 ' HE2' ' HB1' ' A' ' 110' ' ' ALA . 4.4 tmtt? -68.32 -35.53 77.93 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -72.41 -33.73 67.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.429 1.081 . . . . 0.0 110.279 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.8 tt0 -71.57 -52.54 17.62 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.255 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . 0.555 ' HB ' HD21 ' A' ' 92' ' ' LEU . 0.5 OUTLIER -57.02 -48.82 81.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.304 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . 0.696 ' OG1' ' HB2' ' A' ' 110' ' ' ALA . 1.4 t -66.96 -30.58 70.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.407 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.68 -47.24 82.03 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.531 1.145 . . . . 0.0 110.015 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.458 ' CZ ' ' HA ' ' A' ' 84' ' ' MET . 1.1 m-85 -74.47 -38.01 63.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.997 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.742 ' CE2' HG21 ' A' ' 109' ' ' VAL . 4.8 m-85 -66.93 -30.82 71.07 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.449 1.093 . . . . 0.0 110.935 -179.948 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.38 -37.27 4.85 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.14 . . . . 0.0 109.272 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -51.18 -38.98 55.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.553 1.158 . . . . 0.0 109.239 -179.931 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . 0.44 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.2 OUTLIER -70.91 -57.1 4.92 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.565 1.166 . . . . 0.0 109.61 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.69 -22.59 4.33 Favored Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.515 1.134 . . . . 0.0 111.004 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.713 HG23 ' O ' ' A' ' 106' ' ' ILE . 4.5 tt -74.83 80.2 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.531 0.783 . . . . 0.0 109.223 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.441 ' HG2' ' N ' ' A' ' 108' ' ' LYS . 0.8 OUTLIER -73.08 -29.35 62.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 110.304 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . 0.441 ' N ' ' HG2' ' A' ' 107' ' ' GLU . 0.0 OUTLIER -46.59 -30.47 2.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.291 179.921 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . 0.742 HG21 ' CE2' ' A' ' 101' ' ' PHE . 0.5 OUTLIER -47.12 -38.51 4.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.261 -179.949 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.696 ' HB2' ' OG1' ' A' ' 98' ' ' THR . . . -61.71 -39.34 91.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 108' ' ' LYS . 4.3 tp10 -66.0 -40.05 90.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 19.8 mm-40 -71.16 -34.51 71.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.472 1.107 . . . . 0.0 110.269 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . 0.453 HG23 ' O ' ' A' ' 109' ' ' VAL . 40.8 t -72.38 -34.59 49.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -72.63 -37.57 68.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.442 1.089 . . . . 0.0 110.981 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 54.8 mttt -75.01 -31.51 61.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -71.08 -39.39 72.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 11.1 t0 -76.56 69.68 3.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.579 1.174 . . . . 0.0 109.273 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -87.85 47.62 1.53 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.542 1.151 . . . . 0.0 109.351 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 8.2 m120 -111.33 -48.92 3.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 107.91 55.38 0.61 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.496 1.123 . . . . 0.0 111.033 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 8.1 p-10 -138.86 -51.02 0.54 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 0.774 . . . . 0.0 109.332 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 95.44 18.82 31.89 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.474 1.109 . . . . 0.0 111.01 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.518 ' CD2' HG22 ' A' ' 93' ' ' THR . 25.8 m-85 -139.04 174.79 10.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.421 0.718 . . . . 0.0 110.984 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . 0.513 ' CG2' HD23 ' A' ' 92' ' ' LEU . 7.1 tt -158.67 159.48 2.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 64.7 p -124.02 158.33 32.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 110.436 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . 0.98 HD13 ' N ' ' A' ' 127' ' ' GLU . 0.0 OUTLIER -58.82 -30.38 67.59 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.544 1.153 . . . . 0.0 109.274 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . 0.98 ' N ' HD13 ' A' ' 126' ' ' LEU . 0.8 OUTLIER -71.15 -50.49 32.83 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 110.313 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 62.9 tt0 -67.87 -36.73 80.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 110.323 179.931 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 73.0 t80 -63.91 -44.72 92.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.985 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 10.1 tp -64.44 -46.2 84.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -59.76 -33.52 71.78 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.559 1.162 . . . . 0.0 110.283 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -70.98 -29.65 65.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 111.019 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 17.7 t -53.67 -34.27 58.12 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.115 . . . . 0.0 110.045 179.923 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.421 1.076 . . . . 0.0 109.341 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -45.21 -32.73 2.0 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.126 . . . . 0.0 109.308 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -71.36 -58.5 3.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.358 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.446 ' CZ ' HG13 ' A' ' 17' ' ' VAL . 21.1 t80 -49.82 -37.08 28.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.534 1.146 . . . . 0.0 110.984 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -41.2 59.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.9 tt0 -51.59 -56.91 10.86 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.378 1.049 . . . . 0.0 110.293 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.445 ' HB ' ' CE1' ' A' ' 25' ' ' PHE . 0.4 OUTLIER -52.2 -40.44 30.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.402 ' OD1' ' CG ' ' A' ' 12' ' ' ASN . 34.6 t0 -67.99 70.85 0.15 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.416 ' N ' ' O ' ' A' ' 9' ' ' ILE . 73.6 t -53.57 -51.91 38.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.074 . . . . 0.0 109.335 179.934 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . 0.454 ' OD1' ' N ' ' A' ' 12' ' ' ASN . 1.3 p-10 -47.79 -52.61 18.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 95.11 52.5 1.75 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.509 1.131 . . . . 0.0 111.024 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 41.1 p-10 -102.1 -12.27 18.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 0.765 . . . . 0.0 109.329 179.935 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 79.57 18.72 72.75 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.473 1.108 . . . . 0.0 111.01 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.574 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -144.25 159.15 43.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 0.784 . . . . 0.0 109.329 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.55 HG23 HG13 ' A' ' 53' ' ' ILE . 34.2 m -121.55 -169.86 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.462 1.101 . . . . 0.0 109.316 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . 0.704 ' O ' HG23 ' A' ' 22' ' ' VAL . 6.4 p -146.45 166.63 25.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.552 1.158 . . . . 0.0 109.925 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.562 ' HB2' ' CE1' ' A' ' 42' ' ' PHE . 3.4 t80 -51.65 -46.65 63.8 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 110.996 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -65.34 -46.42 80.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 110.312 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.422 ' O ' ' HB3' ' A' ' 24' ' ' ALA . 4.6 mt-10 -63.36 -38.71 92.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.289 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.881 HG12 HD11 ' A' ' 38' ' ' LEU . 47.8 t -58.91 -57.53 10.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.253 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.771 ' HB3' HD22 ' A' ' 38' ' ' LEU . 6.2 ptmt -59.78 -29.32 68.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.422 ' HB3' ' O ' ' A' ' 21' ' ' GLU . . . -65.73 -37.18 85.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.445 ' CE1' ' HB ' ' A' ' 9' ' ' ILE . 0.2 OUTLIER -73.4 -45.48 54.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.433 1.083 . . . . 0.0 110.995 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 2.8 t -62.24 -58.11 9.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.426 ' C ' ' N ' ' A' ' 29' ' ' LYS . 20.8 t -42.15 -48.02 4.72 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.11 . . . . 0.0 110.019 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 7.0 tptt -40.4 -30.43 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.426 ' N ' ' C ' ' A' ' 27' ' ' SER . 3.2 mttp -87.12 -88.64 0.13 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.431 1.082 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.57 ' CD ' HD11 ' A' ' 32' ' ' ILE . 45.6 mtt-85 -111.56 -158.58 0.65 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.299 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -156.85 50.39 0.48 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.585 HG23 ' CD1' ' A' ' 75' ' ' ILE . 2.5 mt -85.06 69.32 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.447 1.092 . . . . 0.0 109.335 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.428 ' CG ' ' O ' ' A' ' 32' ' ' ILE . 12.3 pttt 45.48 29.18 0.57 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.57 1.169 . . . . 0.0 109.309 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.525 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 2.4 p-10 -52.79 -28.15 21.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.522 1.139 . . . . 0.0 109.252 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 30.9 tt0 -48.91 -60.91 2.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.402 1.064 . . . . 0.0 110.257 -179.906 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.402 ' O ' ' N ' ' A' ' 39' ' ' GLN . 4.6 tt0 -68.55 -62.99 1.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 110.288 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 36' ' ' GLN . 0.1 OUTLIER -40.53 -60.76 1.05 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 0.0 109.318 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.881 HD11 HG12 ' A' ' 22' ' ' VAL . 0.6 OUTLIER -51.66 -42.34 62.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 109.346 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.402 ' N ' ' O ' ' A' ' 36' ' ' GLN . 1.2 tm0? -60.51 -36.43 78.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.355 179.922 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.44 -62.03 1.55 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.417 1.073 . . . . 0.0 109.3 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.562 HG23 ' H ' ' A' ' 42' ' ' PHE . 5.6 tp -52.23 -59.65 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.419 1.074 . . . . 0.0 109.327 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . 0.562 ' CE1' ' HB2' ' A' ' 19' ' ' TYR . 54.9 t80 -43.78 -60.32 1.85 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 110.986 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.64 -51.05 40.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 42.0 m -53.95 -38.82 65.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.561 1.163 . . . . 0.0 110.05 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 47' ' ' ALA . 7.8 mm -72.98 -60.34 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -53.49 91.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.34 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -81.75 -44.49 16.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.264 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . 0.406 ' OD1' ' N ' ' A' ' 49' ' ' GLY . 1.1 p30 -66.75 -43.58 83.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.333 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . 0.406 ' N ' ' OD1' ' A' ' 48' ' ' ASP . . . 89.77 25.76 26.55 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.431 1.082 . . . . 0.0 110.983 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 5.2 p30 -68.26 -14.15 62.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 0.769 . . . . 0.0 109.291 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 81.79 -8.31 60.01 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.494 1.121 . . . . 0.0 111.006 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -127.3 157.34 40.15 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 0.793 . . . . 0.0 110.307 179.918 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.574 ' O ' ' HB1' ' A' ' 16' ' ' ALA . 0.9 OUTLIER -136.6 177.89 5.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.397 1.061 . . . . 0.0 109.314 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 24.4 p-10 -120.35 -175.31 2.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.296 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.3 pm0 -62.58 -31.37 72.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 110.309 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 60.4 t30 -68.88 -59.76 2.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.265 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -56.74 -29.6 62.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 110.341 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 62.9 t80 -70.55 -43.74 68.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 110.921 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -61.82 -48.66 79.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.48 -31.81 71.35 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.54 1.15 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . 0.436 ' CD1' ' C ' ' A' ' 61' ' ' PHE . 1.3 t80 -65.4 -37.37 86.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.973 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 2.0 t80 . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.539 1.149 . . . . 0.0 110.984 179.97 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.369 0 N-CA-C 109.391 -0.596 . . . . 0.0 109.391 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.64 ' O ' HG23 ' A' ' 79' ' ' VAL . 43.6 mt -62.85 -29.72 47.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -58.56 -56.79 23.33 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.521 1.138 . . . . 0.0 110.952 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.503 ' O ' ' CD2' ' A' ' 81' ' ' TYR . 2.1 tp -64.21 -37.42 87.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 0.784 . . . . 0.0 109.357 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.46 -50.8 70.64 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.55 1.156 . . . . 0.0 109.341 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . 0.64 HG23 ' O ' ' A' ' 75' ' ' ILE . 73.3 t -58.66 -58.57 6.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.424 1.078 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -42.72 -50.14 5.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 1.081 . . . . 0.0 109.254 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.503 ' CD2' ' O ' ' A' ' 77' ' ' LEU . 14.5 m-85 -61.44 -35.57 77.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 111.007 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.468 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 3.9 tmtt? -66.27 -41.65 89.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.457 1.098 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -66.02 -51.59 56.88 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.424 1.077 . . . . 0.0 109.265 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -46.31 -52.36 12.87 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.494 1.121 . . . . 0.0 110.96 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -69.87 94.59 0.85 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 109.314 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 58.3 t -104.61 97.68 5.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.506 1.129 . . . . 0.0 109.249 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -177.43 -49.91 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.35 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 113.29 56.59 0.42 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.499 1.124 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -122.5 -51.82 1.94 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.506 0.768 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 90.91 1.56 73.03 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.481 1.113 . . . . 0.0 110.907 179.876 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . 0.599 ' C ' HD22 ' A' ' 92' ' ' LEU . 0.1 OUTLIER -122.07 152.02 40.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 0.758 . . . . 0.0 109.311 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . 0.599 HD22 ' C ' ' A' ' 91' ' ' LYS . 3.7 mm? -126.04 169.63 12.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 0.0 109.36 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . 0.419 ' OG1' ' CB ' ' A' ' 96' ' ' GLU . 82.5 p -133.84 175.36 9.52 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 0.0 110.402 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . 0.546 ' O ' HG22 ' A' ' 98' ' ' THR . 1.9 tmtt? -74.17 -38.03 63.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.272 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . 0.587 ' HA ' HG22 ' A' ' 98' ' ' THR . 0.0 OUTLIER -75.24 -35.5 61.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.274 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.419 ' CB ' ' OG1' ' A' ' 93' ' ' THR . 68.9 tt0 -72.02 -37.69 69.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 110.251 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 2.9 t -73.42 -54.68 14.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . 0.587 HG22 ' HA ' ' A' ' 95' ' ' GLU . 14.6 t -58.31 -33.48 69.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 110.486 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 95' ' ' GLU . 26.7 t -67.4 -58.92 3.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.974 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -53.84 -44.33 70.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.153 . . . . 0.0 110.956 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.587 ' CE2' HG21 ' A' ' 109' ' ' VAL . 9.4 m-85 -69.79 -30.06 67.51 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 111.062 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -40.7 -30.13 0.11 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.524 1.14 . . . . 0.0 109.344 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . 0.429 ' N ' ' C ' ' A' ' 101' ' ' PHE . 1.5 mttm -41.51 -33.76 0.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . 0.463 ' HB3' HG23 ' A' ' 106' ' ' ILE . 2.9 m-70 -101.28 -40.28 7.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.6 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 95.41 18.89 31.73 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.514 1.134 . . . . 0.0 110.951 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.463 HG23 ' HB3' ' A' ' 104' ' ' HIS . 0.0 OUTLIER -70.89 65.36 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.477 0.751 . . . . 0.0 109.284 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.644 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.7 OUTLIER -39.83 -29.71 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.325 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . 0.428 ' N ' ' C ' ' A' ' 106' ' ' ILE . 6.6 tppt? -46.66 -48.72 19.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.095 . . . . 0.0 109.329 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . 0.587 HG21 ' CE2' ' A' ' 101' ' ' PHE . 0.9 OUTLIER -51.17 -32.72 12.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.268 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.644 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -61.83 -46.12 90.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.24 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 16.3 tt0 -67.73 -43.92 78.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 110.311 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 2.1 mm-40 -59.52 -35.37 74.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 110.281 -179.927 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 2.6 t -69.59 -50.23 52.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 0.0 109.246 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.58 -41.1 63.32 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 110.958 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 12.2 mmtt -75.24 -32.33 61.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.246 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.83 -53.12 51.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.127 . . . . 0.0 109.275 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . 0.469 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 2.9 t70 -47.43 -57.83 4.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.422 1.076 . . . . 0.0 109.282 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . 0.469 ' HB3' ' O ' ' A' ' 117' ' ' ASP . . . 70.32 -60.96 0.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 109.262 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . 0.412 ' N ' ' O ' ' A' ' 117' ' ' ASP . 11.5 m120 -44.63 -41.59 6.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 83.72 70.66 1.34 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . 0.416 ' OD1' ' N ' ' A' ' 123' ' ' TYR . 0.8 OUTLIER -139.34 -47.45 0.47 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.569 0.805 . . . . 0.0 109.341 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 103.07 40.29 2.48 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.517 1.136 . . . . 0.0 111.007 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.416 ' N ' ' OD1' ' A' ' 121' ' ' ASP . 25.8 t80 -160.16 120.3 2.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 0.793 . . . . 0.0 111.031 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 18.2 tt -119.97 164.37 16.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 109.268 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -122.54 -173.85 2.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.493 1.12 . . . . 0.0 110.393 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 1.3 tp -75.75 -60.11 2.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.257 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -52.9 -39.79 63.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 44.8 tt0 -65.31 -30.59 71.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 0.0 110.297 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.41 -38.68 63.02 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.444 1.09 . . . . 0.0 110.981 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -65.22 -54.63 26.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.256 -179.908 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -61.87 -38.58 88.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.575 1.172 . . . . 0.0 110.275 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 22.7 t80 -52.82 -37.9 60.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 110.988 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 47.1 t -51.07 -32.46 22.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.947 -179.902 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 18.8 tp . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 109.334 179.993 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 110.219 -0.289 . . . . 0.0 110.219 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -66.02 -33.53 76.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.435 1.084 . . . . 0.0 109.277 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -63.37 -60.09 3.84 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.584 1.178 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.703 ' CE2' ' CE1' ' A' ' 58' ' ' PHE . 0.1 OUTLIER -41.42 -34.26 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.125 . . . . 0.0 111.091 179.925 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . 0.401 ' O ' ' CB ' ' A' ' 10' ' ' ASP . 0.5 OUTLIER -74.13 -57.36 4.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.418 1.074 . . . . 0.0 109.304 179.928 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 17.0 tt0 -49.26 -57.6 6.51 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.562 1.164 . . . . 0.0 110.35 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.402 ' O ' ' N ' ' A' ' 11' ' ' VAL . 7.2 mt -46.65 -30.54 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.401 ' CB ' ' O ' ' A' ' 7' ' ' LYS . 8.1 t0 -69.4 68.86 0.23 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.161 . . . . 0.0 109.304 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.402 ' N ' ' O ' ' A' ' 9' ' ' ILE . 69.7 t -53.49 -27.95 15.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.559 1.162 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.0 m120 -44.58 -44.18 8.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 90.39 31.83 10.14 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.409 1.068 . . . . 0.0 111.006 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.432 ' OD1' ' N ' ' A' ' 15' ' ' GLY . 2.7 p30 -115.29 -38.38 3.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 0.734 . . . . 0.0 109.277 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . 0.432 ' N ' ' OD1' ' A' ' 14' ' ' ASP . . . 80.72 61.98 2.09 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.488 1.118 . . . . 0.0 111.017 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -142.42 167.65 21.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 0.784 . . . . 0.0 109.298 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.541 HG12 ' N ' ' A' ' 18' ' ' SER . 85.6 t -120.38 167.43 13.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.357 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . 0.541 ' N ' HG12 ' A' ' 17' ' ' VAL . 25.1 p -156.29 176.69 12.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.964 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.792 ' CE1' ' CD1' ' A' ' 42' ' ' PHE . 14.6 m-85 -58.08 -43.59 87.12 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.423 1.077 . . . . 0.0 110.947 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.613 ' O ' ' HB2' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -76.15 -31.51 58.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.339 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.421 ' N ' ' HG3' ' A' ' 20' ' ' GLU . 1.7 mt-10 -71.09 -43.33 67.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.562 1.164 . . . . 0.0 110.315 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.502 ' O ' HG22 ' A' ' 26' ' ' VAL . 9.0 p -70.31 -47.33 67.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.448 ' HA ' ' CG2' ' A' ' 26' ' ' VAL . 0.0 OUTLIER -65.22 -30.83 71.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.613 ' HB2' ' O ' ' A' ' 20' ' ' GLU . . . -67.05 -54.88 17.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.436 1.085 . . . . 0.0 109.342 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -53.07 -56.71 14.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 110.944 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . 0.617 HG11 HD23 ' A' ' 38' ' ' LEU . 35.9 m -56.33 -54.16 31.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 109.352 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.533 ' N ' HG23 ' A' ' 26' ' ' VAL . 92.7 p -52.82 -29.85 30.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 110.061 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -58.53 -43.08 89.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.115 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -115.98 26.29 10.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.578 1.174 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.482 ' CG ' ' O ' ' A' ' 26' ' ' VAL . 59.3 mmt-85 -140.21 -171.39 3.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.362 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.524 ' O ' ' N ' ' A' ' 33' ' ' LYS . . . -94.82 106.29 18.27 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.456 ' C ' ' O ' ' A' ' 31' ' ' ALA . 9.3 mt -36.12 95.09 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.545 1.153 . . . . 0.0 109.29 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.524 ' N ' ' O ' ' A' ' 31' ' ' ALA . 14.6 tttt 167.76 -31.43 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.446 ' O ' ' N ' ' A' ' 36' ' ' GLN . 16.5 t-20 -44.83 -28.74 0.68 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -38.34 -30.6 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.319 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.51 ' O ' HD23 ' A' ' 40' ' ' LEU . 57.3 tt0 -66.1 -60.9 2.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.35 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.35 -54.33 30.41 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.617 HD23 HG11 ' A' ' 26' ' ' VAL . 0.4 OUTLIER -42.18 -60.67 1.38 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 109.328 -179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 64.7 mt-30 -50.98 -48.78 61.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 1.078 . . . . 0.0 110.273 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.51 HD23 ' O ' ' A' ' 36' ' ' GLN . 1.6 mm? -45.92 -60.17 2.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.941 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 4.3 mt -57.66 -55.6 20.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.566 1.166 . . . . 0.0 109.295 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . 0.792 ' CD1' ' CE1' ' A' ' 19' ' ' TYR . 14.6 t80 -39.17 -60.54 0.88 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 111.003 179.914 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 33.0 tttt -53.03 -46.03 68.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.65 -60.23 3.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.154 . . . . 0.0 110.002 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.458 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.3 tt -61.48 -47.11 94.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 109.329 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 26.5 t70 -46.54 95.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.355 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -87.05 -11.05 51.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.236 -179.9 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -81.62 -48.75 11.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 89.98 18.21 51.38 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.49 1.119 . . . . 0.0 111.017 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . 0.442 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 4.8 p-10 -81.98 -34.29 29.77 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 0.741 . . . . 0.0 109.308 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . 0.578 ' HA2' ' CE2' ' A' ' 19' ' ' TYR . . . 104.12 -12.59 52.29 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.44 1.087 . . . . 0.0 111.067 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . 0.412 ' O ' ' ND2' ' A' ' 50' ' ' ASN . 7.1 mp0 -120.23 173.34 7.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.407 0.71 . . . . 0.0 110.306 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.95 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -146.88 -171.8 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 109.346 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -130.32 -176.95 4.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 79.1 mt-30 -56.45 -53.52 56.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 4.2 m-20 -59.44 -57.78 11.46 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.107 . . . . 0.0 109.313 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.95 ' CD ' HG22 ' A' ' 53' ' ' ILE . 1.7 tt0 -50.22 -38.9 42.68 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.543 1.152 . . . . 0.0 110.262 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.703 ' CE1' ' CE2' ' A' ' 6' ' ' PHE . 1.9 t80 -65.17 -46.65 79.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 0.0 111.003 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.87 -49.53 68.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.352 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.75 -41.85 97.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.601 1.188 . . . . 0.0 109.261 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 4.9 t80 -58.13 -40.15 80.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 110.98 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 85.3 t80 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.133 . . . . 0.0 111.047 179.983 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . 0.43 ' HG3' ' N ' ' A' ' 75' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.944 ' O ' HG23 ' A' ' 79' ' ' VAL . 8.2 mm -64.74 -46.6 91.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.441 1.088 . . . . 0.0 109.354 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -68.16 -37.58 87.1 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.533 1.145 . . . . 0.0 110.962 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.8 mp -60.07 -44.24 94.89 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 0.776 . . . . 0.0 109.332 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 15.7 ptmt -73.93 -32.75 63.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . 0.944 HG23 ' O ' ' A' ' 75' ' ' ILE . 22.3 t -56.96 -50.42 76.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.89 -53.47 26.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.585 1.178 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.615 ' CD2' HD12 ' A' ' 92' ' ' LEU . 0.5 OUTLIER -45.55 -36.94 4.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.475 1.109 . . . . 0.0 110.994 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.74 -49.17 21.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 109.358 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.73 -50.71 24.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.453 1.096 . . . . 0.0 109.228 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . 0.458 ' CE ' ' HB3' ' A' ' 96' ' ' GLU . 0.9 OUTLIER -44.7 -51.03 9.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.968 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -63.47 87.85 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 2.5 p -92.05 21.62 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -114.24 -50.27 2.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 115.55 63.05 0.37 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.572 1.17 . . . . 0.0 111.056 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -123.26 -53.34 1.82 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 0.774 . . . . 0.0 109.247 -179.933 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . 0.723 ' O ' HD23 ' A' ' 126' ' ' LEU . . . 95.73 34.77 5.87 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.95 158.81 44.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 0.771 . . . . 0.0 109.279 -179.944 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . 0.615 HD12 ' CD2' ' A' ' 81' ' ' TYR . 3.2 mt -127.98 167.44 16.66 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.477 1.111 . . . . 0.0 109.266 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 31.6 p -143.34 -177.46 5.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 110.403 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . 0.478 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.9 OUTLIER -74.59 -30.38 61.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.261 -179.954 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . 0.419 ' O ' ' HB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -75.01 -56.36 4.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 110.328 -179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.458 ' HB3' ' CE ' ' A' ' 84' ' ' MET . 86.7 mt-10 -54.44 -47.43 72.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 110.248 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . 0.765 HG22 ' CD2' ' A' ' 101' ' ' PHE . 0.7 OUTLIER -67.32 -38.64 81.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 109.322 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . 0.478 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 0.9 OUTLIER -51.74 -53.08 43.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.553 1.158 . . . . 0.0 110.357 -179.938 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.79 -53.8 10.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.994 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 25.4 t80 -40.17 -50.65 2.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.135 . . . . 0.0 111.009 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.765 ' CD2' HG22 ' A' ' 97' ' ' VAL . 10.3 m-85 -75.2 -38.56 60.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 8.9 ttpp -46.31 -41.3 13.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.274 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.27 -30.49 0.51 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.148 . . . . 0.0 109.281 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -90.55 -49.79 6.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.569 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.32 -21.85 4.51 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.501 1.126 . . . . 0.0 110.953 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.664 HG23 ' O ' ' A' ' 106' ' ' ILE . 17.8 tt -71.0 71.38 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.54 0.788 . . . . 0.0 109.307 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.427 ' O ' ' N ' ' A' ' 110' ' ' ALA . 1.5 mt-10 -70.01 -29.79 66.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.221 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -44.59 -31.47 1.15 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.439 1.087 . . . . 0.0 109.365 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . 0.539 HG11 ' CD2' ' A' ' 101' ' ' PHE . 1.6 t -53.97 -42.19 52.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.303 179.933 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -57.66 -35.36 70.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.451 1.094 . . . . 0.0 109.25 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 12.0 tt0 -72.12 -42.92 65.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 110.345 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.08 -38.97 93.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.303 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 47.1 t -69.98 -41.25 79.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 8.7 tmm? -58.94 -42.6 90.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 110.944 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 22.3 mmtt -75.06 -30.7 61.07 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.514 1.134 . . . . 0.0 109.349 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.14 -45.62 73.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.558 1.161 . . . . 0.0 109.323 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . 0.509 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 0.5 OUTLIER -41.39 -55.1 2.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.34 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . 0.509 ' HB3' ' O ' ' A' ' 117' ' ' ASP . . . 72.29 -59.86 0.55 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 109.209 179.87 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . 0.43 ' CB ' ' OD2' ' A' ' 121' ' ' ASP . 16.7 m120 -41.58 -51.41 3.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.24 -179.913 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 121' ' ' ASP . . . 117.07 -33.4 5.05 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.453 1.096 . . . . 0.0 110.953 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . 0.43 ' OD2' ' CB ' ' A' ' 119' ' ' ASN . 0.0 OUTLIER -40.08 -57.09 1.74 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.501 0.766 . . . . 0.0 109.282 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 100.64 33.72 4.96 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.516 1.135 . . . . 0.0 110.986 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 39.2 m-85 -135.08 166.46 23.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 0.794 . . . . 0.0 111.0 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -158.67 167.48 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 70.8 p -137.61 -173.5 3.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.444 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . 0.723 HD23 ' O ' ' A' ' 90' ' ' GLY . 4.2 mm? -74.75 -37.98 62.35 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 109.287 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -72.24 -49.84 31.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.243 -179.928 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . 0.484 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 40.9 tt0 -61.17 -35.89 78.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.438 1.086 . . . . 0.0 110.369 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 59.9 t80 -75.2 -33.99 61.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.395 1.059 . . . . 0.0 110.992 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -66.27 -50.47 63.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.276 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 25.9 tt0 -71.71 -41.76 68.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 110.364 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . 0.484 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 9.6 t80 -46.36 -53.94 9.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.145 . . . . 0.0 111.038 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 9.5 m -46.64 -40.94 13.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.09 . . . . 0.0 110.02 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.57 1.169 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -53.49 -54.0 43.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.436 ' O ' ' N ' ' A' ' 8' ' ' GLU . 0.1 OUTLIER -40.74 -60.0 1.26 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.744 ' CE1' ' CD1' ' A' ' 58' ' ' PHE . 23.0 t80 -46.31 -35.81 5.68 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -75.28 -33.82 61.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.302 179.967 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . 0.436 ' N ' ' O ' ' A' ' 5' ' ' LEU . 8.2 tt0 -62.11 -60.04 4.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 110.29 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.54 HG22 ' O ' ' A' ' 6' ' ' PHE . 6.2 tp -44.92 -31.1 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.58 1.175 . . . . 0.0 109.345 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -74.0 74.08 1.68 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 109.323 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 72.3 t -58.02 -36.68 57.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 109.264 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 9.1 m120 -55.28 -47.61 75.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 109.344 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 90.89 56.7 1.69 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.514 1.134 . . . . 0.0 111.015 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -115.2 -44.42 3.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 0.744 . . . . 0.0 109.354 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 111.64 15.81 9.92 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.482 1.114 . . . . 0.0 110.945 179.924 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -139.46 154.23 47.7 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 0.746 . . . . 0.0 109.294 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.501 HG22 ' HZ ' ' A' ' 6' ' ' PHE . 12.8 m -120.54 -169.37 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 0.0 109.353 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 17.7 p -141.12 171.33 14.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.559 1.162 . . . . 0.0 109.946 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.646 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 44.7 p90 -54.43 -45.65 73.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.113 . . . . 0.0 111.004 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.646 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 4.5 pt-20 -69.17 -37.61 78.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.319 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -67.34 -33.55 75.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 110.326 179.93 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.897 HG12 HD21 ' A' ' 38' ' ' LEU . 14.1 t -68.83 -50.84 50.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.786 ' HA ' HD23 ' A' ' 38' ' ' LEU . 2.9 mtpm? -58.51 -40.17 82.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 28' ' ' LYS . . . -69.14 -41.03 77.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 47.6 t80 -54.65 -59.04 5.25 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.491 1.119 . . . . 0.0 110.981 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . 0.915 HG22 ' HG3' ' A' ' 30' ' ' ARG . 0.9 OUTLIER -66.57 -48.92 78.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 109.29 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.491 ' N ' ' CG1' ' A' ' 26' ' ' VAL . 65.6 m -54.04 -38.84 65.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 109.964 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 24' ' ' ALA . 0.5 OUTLIER -49.58 -39.36 34.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 109.238 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.408 ' C ' ' HG2' ' A' ' 30' ' ' ARG . 0.0 OUTLIER -120.36 25.14 10.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.953 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.915 ' HG3' HG22 ' A' ' 26' ' ' VAL . 1.8 mmt180 -150.31 -171.89 4.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 110.323 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.401 ' C ' ' N ' ' A' ' 33' ' ' LYS . . . -80.51 112.23 17.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -41.26 -30.91 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.439 1.087 . . . . 0.0 109.256 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.401 ' N ' ' C ' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -50.66 -29.37 10.92 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 109.273 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.402 ' O ' ' C ' ' A' ' 35' ' ' GLU . 5.1 t-20 -53.58 -29.72 38.79 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.418 ' OE2' ' CB ' ' A' ' 23' ' ' LYS . 1.6 mt-10 -38.33 -39.27 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 110.292 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 30.0 tp60 -72.67 -61.33 1.84 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.487 1.117 . . . . 0.0 110.352 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -49.38 -61.03 2.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.243 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.897 HD21 HG12 ' A' ' 22' ' ' VAL . 11.6 tp -48.71 -60.76 2.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 31.8 tt0 -40.05 -40.91 1.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.158 . . . . 0.0 110.289 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 4.6 tt -64.93 -50.89 64.7 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.572 1.17 . . . . 0.0 109.311 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.405 ' N ' ' O ' ' A' ' 38' ' ' LEU . 56.2 mt -58.8 -60.7 2.0 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . 0.514 ' CE2' ' CD1' ' A' ' 53' ' ' ILE . 43.8 t80 -41.41 -60.0 1.41 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 111.032 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 54.8 tttt -50.73 -52.07 43.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.6 -39.46 61.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.953 -179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 76.7 mt -71.8 -52.82 23.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 109.338 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -45.7 102.74 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.432 1.082 . . . . 0.0 109.285 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -92.58 -52.39 4.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.309 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -59.17 -52.5 65.45 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.118 . . . . 0.0 109.329 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 112.32 14.31 10.89 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.454 1.096 . . . . 0.0 110.982 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 5.0 p30 -64.44 -30.04 71.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 0.773 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 73.57 30.15 62.57 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.534 1.146 . . . . 0.0 110.963 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -138.73 179.2 6.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 0.757 . . . . 0.0 110.295 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.674 HD12 HG21 ' A' ' 22' ' ' VAL . 60.5 mt -147.83 156.49 9.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.265 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . 0.4 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 1.1 p30 -125.6 -176.24 3.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.155 . . . . 0.0 109.39 179.914 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.409 ' CG ' ' N ' ' A' ' 56' ' ' ASN . 14.5 pt20 -59.87 -49.25 78.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.409 ' N ' ' CG ' ' A' ' 55' ' ' GLN . 62.6 t30 -62.07 -60.36 3.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.416 1.072 . . . . 0.0 109.302 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -52.13 -30.68 27.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.575 1.172 . . . . 0.0 110.341 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.744 ' CD1' ' CE1' ' A' ' 6' ' ' PHE . 26.1 t80 -73.77 -37.7 64.91 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 0.0 110.953 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -63.57 -46.59 85.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.248 -179.903 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.1 -40.93 67.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.573 1.171 . . . . 0.0 109.221 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . 0.769 ' HZ ' HD11 ' A' ' 38' ' ' LEU . 11.9 t80 -57.03 -45.89 82.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.558 1.161 . . . . 0.0 111.038 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . 0.453 ' HG3' ' N ' ' A' ' 75' ' ' ILE . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.559 ' O ' HG23 ' A' ' 79' ' ' VAL . 63.3 mt -63.12 -45.22 99.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -56.05 -56.56 23.47 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.498 1.124 . . . . 0.0 111.035 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.4 mp -56.29 -58.18 9.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 0.774 . . . . 0.0 109.25 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 33.7 tttt -41.11 -59.45 1.49 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.273 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . 0.559 HG23 ' O ' ' A' ' 75' ' ' ILE . 55.6 t -45.73 -57.0 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -47.6 -49.91 25.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 11.7 t80 -58.64 -33.59 70.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.56 1.162 . . . . 0.0 110.991 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.495 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.6 OUTLIER -69.05 -39.76 78.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.582 1.176 . . . . 0.0 109.301 -179.944 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.12 -52.96 43.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . 0.514 ' SD ' HD11 ' A' ' 92' ' ' LEU . 0.0 OUTLIER -46.82 -51.97 15.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 110.97 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -73.37 59.33 0.58 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.119 . . . . 0.0 109.249 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 7.9 p -82.92 -20.14 9.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.435 1.084 . . . . 0.0 109.356 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -69.96 -49.48 51.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.272 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 113.08 66.48 0.48 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.532 1.145 . . . . 0.0 110.996 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -116.61 -51.75 2.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 0.758 . . . . 0.0 109.275 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 102.41 -25.06 28.95 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.404 1.065 . . . . 0.0 110.96 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 2.0 mttt -119.99 164.97 15.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 0.751 . . . . 0.0 109.285 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . 0.514 HD11 ' SD ' ' A' ' 84' ' ' MET . 0.7 OUTLIER -131.84 172.23 12.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 109.339 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 26.1 p -139.3 170.02 16.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.423 179.91 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.99 -29.78 68.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.233 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -74.21 -51.83 14.26 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 110.298 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 63.5 tt0 -54.57 -45.74 73.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 110.326 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -69.57 -43.13 80.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.414 1.071 . . . . 0.0 109.271 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.3 m -52.17 -53.71 39.68 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.456 1.098 . . . . 0.0 110.391 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 66.4 m -67.72 -55.71 12.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 110.051 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 4.5 t80 -40.47 -47.97 2.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.997 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.442 ' CG ' HG11 ' A' ' 109' ' ' VAL . 4.7 m-85 -75.0 -38.36 61.6 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.598 1.186 . . . . 0.0 110.951 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.0 -40.54 22.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 5.1 mttm -52.04 -31.43 29.93 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -84.38 -53.59 5.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.623 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 136.58 -23.7 3.24 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.53 1.144 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.814 ' O ' HG12 ' A' ' 109' ' ' VAL . 3.0 tt -69.41 76.18 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.473 0.749 . . . . 0.0 109.256 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.718 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 31.1 mt-10 -74.88 -29.71 61.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 110.262 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . 0.462 ' O ' ' N ' ' A' ' 111' ' ' GLU . 8.2 mtmt -45.41 -55.89 5.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . 0.814 HG12 ' O ' ' A' ' 106' ' ' ILE . 7.8 p -46.68 -31.61 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.718 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -66.18 -41.2 90.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.461 1.101 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.462 ' N ' ' O ' ' A' ' 108' ' ' LYS . 1.9 tt0 -72.72 -43.59 62.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.87 -41.51 87.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.313 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . 0.506 HG23 ' O ' ' A' ' 109' ' ' VAL . 49.9 t -69.22 -44.67 80.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.355 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 3.4 mtm -52.49 -45.5 66.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.552 1.158 . . . . 0.0 111.019 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 1.4 mttt -75.22 -31.07 60.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -60.45 -56.08 25.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 109.278 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 24.1 t0 -93.11 88.07 5.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.335 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -119.85 36.99 4.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 2.3 p30 -100.55 30.74 3.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.16 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 77.31 -55.21 3.63 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.43 1.082 . . . . 0.0 111.039 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -40.39 -61.12 0.96 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.428 0.722 . . . . 0.0 109.233 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 74.79 23.85 73.83 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.548 1.155 . . . . 0.0 110.992 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 8.7 m-85 -133.36 155.9 48.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 0.752 . . . . 0.0 111.028 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . 0.411 ' C ' ' CG2' ' A' ' 125' ' ' THR . 49.7 pt -120.41 176.62 3.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 0.0 109.281 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . 0.449 ' O ' ' CB ' ' A' ' 129' ' ' PHE . 21.3 p -148.75 -162.78 1.63 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 110.367 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 5.8 mt -75.37 -54.8 6.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.344 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -69.05 -49.49 57.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.344 179.917 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 17.0 tt0 -52.94 -41.38 64.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 110.273 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . 0.449 ' CB ' ' O ' ' A' ' 125' ' ' THR . 87.0 t80 -75.09 -33.99 61.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 111.007 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 1.2 tt -61.34 -49.45 76.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -69.16 -41.88 76.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.544 1.152 . . . . 0.0 110.285 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -53.03 -37.91 61.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.448 1.092 . . . . 0.0 111.098 179.908 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 18.7 m -51.91 -34.75 42.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.13 . . . . 0.0 109.995 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.34 -33.18 73.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.305 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 11.8 mt -74.0 -41.65 61.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.254 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.663 ' CE2' HG23 ' A' ' 17' ' ' VAL . 2.3 t80 -61.32 -46.49 90.07 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.537 1.148 . . . . 0.0 110.956 -179.915 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.08 -33.11 61.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.347 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -55.15 -59.86 4.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.58 1.175 . . . . 0.0 110.325 179.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.635 HD12 ' HG2' ' A' ' 21' ' ' GLU . 0.2 OUTLIER -54.27 -32.4 23.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.277 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 56.9 t0 -78.99 72.52 5.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 74.6 t -56.15 -30.92 30.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.439 1.087 . . . . 0.0 109.296 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -53.15 -47.72 68.52 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.579 1.174 . . . . 0.0 109.269 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 86.41 38.81 8.09 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.484 1.115 . . . . 0.0 110.989 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.404 ' OD1' ' N ' ' A' ' 15' ' ' GLY . 0.7 OUTLIER -96.32 -47.01 6.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 0.798 . . . . 0.0 109.35 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . 0.404 ' N ' ' OD1' ' A' ' 14' ' ' ASP . . . 110.72 41.2 1.24 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.563 1.164 . . . . 0.0 110.963 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.509 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -154.04 163.02 40.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 0.745 . . . . 0.0 109.3 179.934 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.663 HG23 ' CE2' ' A' ' 6' ' ' PHE . 7.4 t -122.09 157.52 26.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 109.223 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 9.9 p -125.21 173.62 8.65 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.521 1.138 . . . . 0.0 110.008 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.551 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 40.0 p90 -57.51 -43.7 84.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 110.995 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.551 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 2.1 mt-10 -75.14 -30.49 60.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.106 . . . . 0.0 110.324 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.635 ' HG2' HD12 ' A' ' 9' ' ' ILE . 2.4 tt0 -74.76 -45.48 43.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.257 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.601 HG13 HD22 ' A' ' 38' ' ' LEU . 7.5 p -63.58 -45.62 97.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.5 ' O ' ' CB ' ' A' ' 27' ' ' SER . 0.0 OUTLIER -67.59 -36.27 80.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.282 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.465 ' HB2' ' O ' ' A' ' 20' ' ' GLU . . . -69.15 -29.17 67.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.646 1.216 . . . . 0.0 109.291 -179.926 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 22.2 t80 -72.8 -53.93 10.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 111.04 179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . 0.776 HG22 ' HD2' ' A' ' 30' ' ' ARG . 1.0 OUTLIER -69.47 -57.25 8.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.557 1.16 . . . . 0.0 109.292 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.601 ' N ' HG12 ' A' ' 26' ' ' VAL . 38.5 m -46.79 -30.79 2.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 110.018 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.19 -34.74 68.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 26' ' ' VAL . 5.6 tptt -121.03 19.58 11.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.259 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.776 ' HD2' HG22 ' A' ' 26' ' ' VAL . 9.1 mtt180 -149.08 -173.44 4.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.152 . . . . 0.0 110.304 179.936 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.459 ' C ' ' N ' ' A' ' 33' ' ' LYS . . . -84.04 113.18 20.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.351 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.413 ' HA ' ' OG ' ' A' ' 27' ' ' SER . 1.2 tt -40.05 -28.77 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.459 ' N ' ' C ' ' A' ' 31' ' ' ALA . 0.3 OUTLIER -49.38 -22.53 1.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 109.24 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.405 ' O ' ' C ' ' A' ' 35' ' ' GLU . 6.3 t-20 -61.91 -35.23 77.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.135 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.5 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 8.0 pt-20 -38.75 -35.2 0.18 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.436 1.085 . . . . 0.0 110.315 179.915 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 35.9 tt0 -65.33 -60.81 2.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 110.329 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 40' ' ' LEU . 0.4 OUTLIER -64.8 -60.96 2.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.401 1.063 . . . . 0.0 109.318 179.95 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.601 HD22 HG13 ' A' ' 22' ' ' VAL . 5.1 tt -40.61 -47.54 2.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.5 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 33.6 tt0 -60.8 -44.72 96.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 110.327 179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . 0.433 ' N ' ' O ' ' A' ' 37' ' ' LEU . 1.0 OUTLIER -54.64 -60.71 2.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 0.0 109.242 -179.917 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.417 HD12 ' HB3' ' A' ' 44' ' ' SER . 1.5 tp -54.76 -51.19 54.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.548 1.155 . . . . 0.0 109.34 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . 0.413 ' N ' HG23 ' A' ' 41' ' ' ILE . 44.5 t80 -42.67 -59.57 1.87 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . 0.423 ' HG3' ' N ' ' A' ' 44' ' ' SER . 0.0 OUTLIER -60.5 -31.74 70.77 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.46 1.1 . . . . 0.0 109.24 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . 0.423 ' N ' ' HG3' ' A' ' 43' ' ' LYS . 0.2 OUTLIER -61.38 -48.56 80.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.939 -179.921 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.453 ' O ' ' N ' ' A' ' 47' ' ' ALA . 21.7 mt -71.26 -57.13 8.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.26 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -40.63 97.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -80.12 -52.94 7.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 179.937 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . 0.448 ' CG ' ' ND2' ' A' ' 50' ' ' ASN . 0.5 OUTLIER -57.03 -59.35 5.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 116.26 15.91 6.89 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.552 1.158 . . . . 0.0 110.991 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . 0.448 ' ND2' ' CG ' ' A' ' 48' ' ' ASP . 4.3 p30 -63.86 -12.86 40.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 0.779 . . . . 0.0 109.268 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 64.36 17.87 62.39 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.509 1.131 . . . . 0.0 111.014 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . 0.535 ' O ' HG23 ' A' ' 53' ' ' ILE . 2.8 mt-10 -137.34 -175.07 3.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 110.286 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.535 HG23 ' O ' ' A' ' 52' ' ' GLU . 0.3 OUTLIER -158.68 -177.3 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -131.7 178.78 6.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.459 ' HA ' ' CE2' ' A' ' 6' ' ' PHE . 57.8 mt-30 -50.94 -53.09 35.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -62.73 -60.34 3.63 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.589 1.181 . . . . 0.0 109.32 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -47.11 -39.31 13.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 37.9 t80 -66.86 -45.26 78.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.991 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.591 ' O ' ' CD1' ' A' ' 62' ' ' TYR . . . -56.6 -39.19 73.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.123 . . . . 0.0 109.27 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -75.19 -36.29 61.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.161 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . 0.452 ' CD1' ' C ' ' A' ' 61' ' ' PHE . 2.1 t80 -61.97 -30.6 71.03 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 111.017 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . 0.591 ' CD1' ' O ' ' A' ' 59' ' ' ALA . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.986 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 40.7 mmtt . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.245 -0.65 . . . . 0.0 109.245 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.726 ' O ' HG23 ' A' ' 79' ' ' VAL . 7.1 pt -54.84 -29.76 21.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 109.303 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -71.79 -41.51 55.87 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.477 1.111 . . . . 0.0 111.007 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.441 ' HA ' HD13 ' A' ' 77' ' ' LEU . 0.0 OUTLIER -67.11 -41.0 86.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 0.789 . . . . 0.0 109.285 -179.949 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.671 ' HD3' HD22 ' A' ' 126' ' ' LEU . 0.1 OUTLIER -72.9 -30.68 64.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.592 1.183 . . . . 0.0 109.348 179.96 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . 0.726 HG23 ' O ' ' A' ' 75' ' ' ILE . 2.6 t -67.48 -49.12 74.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.226 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -63.0 -50.46 70.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.335 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 1.5 m-85 -53.29 -41.63 65.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.534 1.147 . . . . 0.0 111.036 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.402 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -69.83 -33.51 72.41 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 3.2 tp -69.97 -31.55 69.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.291 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 11.0 tpt -59.06 -55.67 32.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 110.981 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.8 p-10 -77.66 95.45 4.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 69.4 t -67.16 -27.67 40.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.396 1.06 . . . . 0.0 109.257 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -50.22 -43.75 52.95 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 96.3 106.52 2.28 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.543 1.152 . . . . 0.0 111.049 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . 0.408 ' OD1' ' N ' ' A' ' 90' ' ' GLY . 6.3 p30 -167.28 -43.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 109.329 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . 0.408 ' N ' ' OD1' ' A' ' 89' ' ' ASP . . . 90.79 9.77 63.84 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.54 1.15 . . . . 0.0 110.982 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 23.4 pttt -129.61 151.19 50.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 0.793 . . . . 0.0 109.347 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 5.4 mp -133.88 173.55 11.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . 0.437 HG22 ' CD1' ' A' ' 123' ' ' TYR . 8.4 p -119.89 -179.92 4.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 110.393 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 37.4 tttt -70.56 -35.79 73.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 109.321 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -74.51 -43.59 55.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 110.266 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 31.3 tt0 -59.15 -54.11 50.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.569 1.168 . . . . 0.0 110.322 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . 0.408 ' O ' ' N ' ' A' ' 100' ' ' PHE . 2.3 t -61.27 -59.98 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 45.6 m -43.48 -36.26 1.94 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 110.402 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 5.6 t -73.12 -42.23 63.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.449 1.093 . . . . 0.0 109.988 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.408 ' N ' ' O ' ' A' ' 97' ' ' VAL . 10.5 t80 -61.9 -51.93 66.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 111.048 179.937 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.561 ' CG ' HG11 ' A' ' 109' ' ' VAL . 8.3 m-85 -70.72 -29.87 66.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.463 1.102 . . . . 0.0 111.008 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.34 -33.83 0.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.83 -41.39 11.03 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.474 1.109 . . . . 0.0 109.34 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -87.34 -40.11 14.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.616 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 91.5 23.19 29.45 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.497 1.123 . . . . 0.0 110.98 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.468 HG23 ' O ' ' A' ' 106' ' ' ILE . 0.8 OUTLIER -80.92 79.43 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 0.743 . . . . 0.0 109.301 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.588 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 13.9 pt-20 -48.0 -29.82 3.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.567 1.167 . . . . 0.0 110.263 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.3 -51.52 6.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . 0.561 HG11 ' CG ' ' A' ' 101' ' ' PHE . 0.8 OUTLIER -58.42 -38.49 70.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.531 1.144 . . . . 0.0 109.329 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.588 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -55.84 -41.2 73.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.264 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -72.94 -38.28 66.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.153 . . . . 0.0 110.258 -179.919 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 5.6 mt-30 -59.65 -45.63 91.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 110.359 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . 0.474 ' O ' ' HB3' ' A' ' 116' ' ' ALA . 12.2 p -69.4 -42.18 81.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.243 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.09 -48.53 61.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 110.967 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 3.4 tttp -75.08 -31.17 61.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 109.339 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . 0.474 ' HB3' ' O ' ' A' ' 113' ' ' VAL . . . -51.26 -49.88 60.32 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.425 1.078 . . . . 0.0 109.304 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -76.98 79.13 3.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -78.07 -36.84 47.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.274 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 19.1 m120 -47.34 -51.76 18.47 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 0.0 109.296 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 103.09 62.02 0.7 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.387 1.054 . . . . 0.0 111.012 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -130.55 -55.95 1.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 0.753 . . . . 0.0 109.303 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 117.05 35.63 1.11 Allowed Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.462 1.101 . . . . 0.0 111.014 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.437 ' CD1' HG22 ' A' ' 93' ' ' THR . 89.1 m-85 -147.52 159.78 43.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.577 0.81 . . . . 0.0 110.974 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 10.2 tt -152.54 165.29 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.088 . . . . 0.0 109.364 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 11.3 p -138.26 -175.91 4.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.389 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . 0.671 HD22 ' HD3' ' A' ' 78' ' ' LYS . 0.2 OUTLIER -75.12 -39.92 60.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.444 1.09 . . . . 0.0 109.3 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 33.8 mt-10 -66.37 -43.81 84.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 110.271 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 35.0 tt0 -64.15 -32.12 73.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.466 1.104 . . . . 0.0 110.287 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 11.0 t80 -69.39 -56.38 7.64 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.487 1.117 . . . . 0.0 110.962 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . 0.754 HD13 ' C ' ' A' ' 130' ' ' LEU . 1.6 tm? -56.22 -59.84 4.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.937 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . 0.425 ' N ' HD13 ' A' ' 130' ' ' LEU . 9.8 mt-10 -48.52 -50.29 32.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 110.33 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 37.0 t80 -54.26 -35.37 62.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.387 1.054 . . . . 0.0 110.996 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 22.7 t -65.31 -30.04 70.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.968 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 4.7 tp . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 -179.976 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.339 -0.245 . . . . 0.0 110.339 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . 0.452 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -75.26 -42.97 53.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.433 1.083 . . . . 0.0 109.3 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.404 HD23 ' CZ ' ' A' ' 25' ' ' PHE . 0.7 OUTLIER -41.98 -60.0 1.55 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.143 . . . . 0.0 109.348 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.576 ' CE2' ' HB ' ' A' ' 17' ' ' VAL . 1.4 t80 -47.04 -32.49 4.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.98 179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -76.01 -41.04 52.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 109.277 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.0 tt0 -64.1 -60.38 3.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.283 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 3.5 tp -42.37 -29.83 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.437 1.086 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 18.2 t0 -81.79 63.82 6.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.38 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.406 ' O ' ' C ' ' A' ' 12' ' ' ASN . 66.1 t -43.29 -46.25 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.13 . . . . 0.0 109.348 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . 0.406 ' C ' ' O ' ' A' ' 11' ' ' VAL . 15.8 m120 -39.7 -45.6 1.72 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 109.337 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 81.46 46.56 6.82 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.47 1.106 . . . . 0.0 111.009 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -103.75 -27.99 11.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 0.772 . . . . 0.0 109.315 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 99.03 5.0 56.51 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.598 1.186 . . . . 0.0 111.033 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -123.42 159.13 29.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 0.777 . . . . 0.0 109.279 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.702 HG22 ' H ' ' A' ' 18' ' ' SER . 1.7 p -120.29 -170.76 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.333 179.895 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . 0.725 ' O ' HG23 ' A' ' 22' ' ' VAL . 7.9 p -151.62 169.71 21.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.583 1.177 . . . . 0.0 109.991 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.594 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 5.5 p90 -58.68 -43.94 90.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.971 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.594 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 5.5 tt0 -64.51 -43.09 95.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.236 -179.938 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.6 mt-10 -64.13 -32.06 73.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 110.292 -179.951 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.865 ' CG1' HD11 ' A' ' 38' ' ' LEU . 55.7 t -66.38 -58.8 5.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.401 ' CE ' ' HG3' ' A' ' 20' ' ' GLU . 0.2 OUTLIER -54.98 -35.33 64.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.243 -179.929 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -68.82 -40.04 79.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.404 ' CZ ' HD23 ' A' ' 5' ' ' LEU . 14.6 t80 -56.8 -53.42 58.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 110.983 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 7.4 p -62.8 -38.52 81.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.475 1.109 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.883 ' HB2' HG22 ' A' ' 32' ' ' ILE . 0.0 OUTLIER -55.55 -29.32 58.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.994 179.962 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 18.1 pttm -42.58 -27.64 0.18 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 0.0 109.274 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.443 ' N ' ' C ' ' A' ' 27' ' ' SER . 11.7 ttmt -72.79 -92.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.505 ' O ' HG23 ' A' ' 32' ' ' ILE . 4.5 mmt180 -156.06 -66.64 0.11 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.398 1.061 . . . . 0.0 110.329 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.429 ' O ' ' OD1' ' A' ' 34' ' ' ASN . . . -54.75 89.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.883 HG22 ' HB2' ' A' ' 27' ' ' SER . 1.5 pt -88.89 26.97 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.436 1.085 . . . . 0.0 109.364 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.6 ttmt -95.56 -15.02 23.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.59 HD22 ' N ' ' A' ' 35' ' ' GLU . 0.4 OUTLIER -56.64 -28.59 60.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.59 ' N ' HD22 ' A' ' 34' ' ' ASN . 0.0 OUTLIER -37.19 -37.55 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -67.4 -61.93 1.67 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 110.294 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -61.26 -61.59 2.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.865 HD11 ' CG1' ' A' ' 22' ' ' VAL . 2.3 tm? -40.43 -57.33 1.82 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.342 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.444 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 1.6 tp60 -47.19 -52.78 14.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 110.287 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.27 -60.73 3.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.278 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 44.2 mt -43.69 -61.11 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . 0.564 ' CD2' ' HA ' ' A' ' 19' ' ' TYR . 40.3 t80 -40.85 -60.16 1.24 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.436 1.085 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.91 -46.82 11.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.244 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 50.0 m -61.92 -60.3 3.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.996 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.406 ' O ' ' N ' ' A' ' 47' ' ' ALA . 17.2 mm -52.45 -60.06 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.509 1.13 . . . . 0.0 109.315 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -42.11 99.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -88.88 -26.32 21.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 109.247 -179.937 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.2 t0 -71.63 -34.19 69.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.347 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 73.4 12.59 80.08 Favored Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.543 1.152 . . . . 0.0 110.998 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . 0.443 ' N ' ' OD1' ' A' ' 50' ' ' ASN . 7.8 p-10 -75.76 -12.2 60.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 0.769 . . . . 0.0 109.323 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 84.03 -12.96 51.97 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.554 1.159 . . . . 0.0 111.012 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -120.33 163.18 18.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 0.744 . . . . 0.0 110.273 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.907 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.5 OUTLIER -141.91 -178.54 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.236 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -123.82 -176.15 3.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.255 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 26.9 pt20 -60.57 -38.19 83.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 110.341 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -60.29 -60.41 3.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.305 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.907 ' CD ' HG22 ' A' ' 53' ' ' ILE . 33.7 mt-10 -51.29 -37.71 48.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.465 1.103 . . . . 0.0 110.256 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 19.8 t80 -66.57 -41.07 89.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 111.055 179.928 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.2 -43.38 92.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.356 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.5 mtpp -75.51 -30.76 59.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.367 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 69.0 t80 -61.3 -46.66 89.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.552 1.157 . . . . 0.0 111.077 179.932 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 16.3 t80 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 110.987 179.983 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 2.2 pttp . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 7.1 mm -58.69 -54.41 33.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.444 1.09 . . . . 0.0 109.296 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -48.86 -55.86 10.81 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.505 1.128 . . . . 0.0 111.015 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.3 tp -53.09 -39.1 63.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 0.773 . . . . 0.0 109.277 -179.932 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 15.3 tttt -61.84 -59.78 4.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 3.2 t -44.69 -45.89 2.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.594 1.184 . . . . 0.0 109.345 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.55 -49.24 77.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 12.1 t80 -52.48 -45.38 66.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.563 1.164 . . . . 0.0 111.007 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.5 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -70.52 -32.54 70.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.969 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -64.19 -37.45 87.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . 0.483 ' O ' ' CZ ' ' A' ' 100' ' ' PHE . 18.7 mmt -65.84 -42.98 89.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 110.947 -179.938 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -71.23 95.74 1.32 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 98.7 t -93.49 -21.92 5.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.431 1.082 . . . . 0.0 109.293 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -59.03 -52.68 64.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 104.02 76.37 1.1 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.477 1.11 . . . . 0.0 110.986 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -144.05 -49.62 0.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.404 0.708 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 105.29 19.82 10.25 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.547 1.154 . . . . 0.0 111.091 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . 0.428 ' HG2' ' CB ' ' A' ' 125' ' ' THR . 5.4 mttp -135.63 152.97 51.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -126.12 167.56 15.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 9.7 p -136.37 -177.05 4.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.384 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . 0.408 ' O ' ' HB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -74.71 -41.74 59.63 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.481 1.113 . . . . 0.0 109.377 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . 0.428 ' O ' ' CB ' ' A' ' 99' ' ' SER . 4.6 tt0 -71.18 -31.3 67.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.125 . . . . 0.0 110.288 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.0 tt0 -72.57 -56.52 5.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 110.279 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . 0.682 HG22 ' CE2' ' A' ' 101' ' ' PHE . 0.5 OUTLIER -54.84 -45.98 75.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.46 1.1 . . . . 0.0 109.326 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . 0.438 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 1.4 t -70.42 -29.55 66.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.396 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . 0.428 ' CB ' ' O ' ' A' ' 95' ' ' GLU . 0.8 OUTLIER -65.17 -45.19 85.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.546 1.154 . . . . 0.0 110.023 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.483 ' CZ ' ' O ' ' A' ' 84' ' ' MET . 14.5 m-85 -75.28 -49.58 18.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.406 1.066 . . . . 0.0 111.012 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.682 ' CE2' HG22 ' A' ' 97' ' ' VAL . 4.6 m-85 -57.86 -37.02 73.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.994 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 4.7 mtpt -49.06 -46.37 44.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 109.277 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -47.04 -37.15 8.91 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -78.11 -54.08 6.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.585 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 127.24 -13.83 6.61 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.569 1.168 . . . . 0.0 110.962 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.486 ' O ' HG12 ' A' ' 109' ' ' VAL . 1.2 tp -76.15 74.16 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 0.786 . . . . 0.0 109.225 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.423 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.0 OUTLIER -73.15 -29.87 63.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.135 . . . . 0.0 110.284 179.942 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 6.6 tptm -44.94 -48.86 11.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.334 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . 0.561 ' O ' HG22 ' A' ' 113' ' ' VAL . 1.3 p -52.1 -40.22 29.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.156 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.492 ' HA ' HG22 ' A' ' 113' ' ' VAL . . . -65.96 -29.46 69.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.441 1.088 . . . . 0.0 109.311 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -75.86 -37.48 58.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.542 1.151 . . . . 0.0 110.336 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . 0.453 ' CG ' ' N ' ' A' ' 113' ' ' VAL . 1.6 pt20 -70.84 -44.12 67.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 110.325 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . 0.657 HG21 HG11 ' A' ' 97' ' ' VAL . 35.9 m -68.59 -37.36 77.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.31 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.0 tmt? -65.05 -42.49 94.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.549 1.156 . . . . 0.0 110.97 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.08 -32.04 61.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -60.1 -48.69 80.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -66.91 73.22 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.423 1.077 . . . . 0.0 109.308 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -99.79 27.71 5.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.408 1.067 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -83.06 -50.56 8.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 118.09 56.58 0.28 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.382 1.051 . . . . 0.0 110.99 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -146.53 -49.96 0.21 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 0.788 . . . . 0.0 109.248 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . 0.46 ' C ' ' CG ' ' A' ' 123' ' ' TYR . . . 88.22 39.78 6.75 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.556 1.16 . . . . 0.0 110.944 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.46 ' CG ' ' C ' ' A' ' 122' ' ' GLY . 59.6 m-85 -158.97 177.28 11.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 0.782 . . . . 0.0 110.984 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 3.2 tt -157.81 170.01 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . 0.428 ' CB ' ' HG2' ' A' ' 91' ' ' LYS . 6.5 p -128.61 -173.12 2.88 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.48 1.112 . . . . 0.0 110.435 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -74.64 -51.1 15.38 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 0.0 109.268 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -64.8 -55.74 17.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 110.368 179.926 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 53.5 tt0 -49.94 -36.28 27.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.51 1.131 . . . . 0.0 110.278 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 71.6 t80 -72.14 -57.5 4.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -43.19 -50.12 6.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -61.82 -53.63 53.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 110.236 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -46.25 -29.69 1.71 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.494 1.121 . . . . 0.0 110.97 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 7.8 t -58.95 -30.76 68.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 110.005 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.149 . . . . 0.0 109.247 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 24.9 tt0 . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -47.03 -48.16 22.12 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.542 1.151 . . . . 0.0 109.352 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.409 ' O ' ' N ' ' A' ' 8' ' ' GLU . 0.5 OUTLIER -47.06 -59.9 2.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.257 179.974 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.751 ' CE1' ' CD1' ' A' ' 58' ' ' PHE . 14.5 t80 -48.81 -33.22 10.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 111.046 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.58 -33.12 62.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 179.929 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . 0.409 ' N ' ' O ' ' A' ' 5' ' ' LEU . 8.2 tt0 -66.54 -43.69 84.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.335 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.979 HD13 ' CD2' ' A' ' 25' ' ' PHE . 0.6 OUTLIER -44.36 -37.89 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.098 . . . . 0.0 109.325 179.952 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.5 p30 -97.56 64.92 1.86 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.301 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 65.1 t -44.53 -37.22 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.271 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . 0.497 ' ND2' ' N ' ' A' ' 13' ' ' GLY . 0.8 OUTLIER -48.47 -41.04 28.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.245 -179.952 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . 0.497 ' N ' ' ND2' ' A' ' 12' ' ' ASN . . . 93.12 71.67 1.17 Allowed Glycine 0 CA--C 1.529 0.912 0 O-C-N 124.516 1.135 . . . . 0.0 110.978 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.406 ' N ' HD21 ' A' ' 12' ' ' ASN . 0.9 OUTLIER -114.79 -41.44 3.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 0.733 . . . . 0.0 109.251 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 101.59 -14.62 57.73 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.478 1.111 . . . . 0.0 110.999 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.625 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -123.47 164.26 19.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.403 0.708 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.487 ' CG2' ' HB ' ' A' ' 53' ' ' ILE . 5.4 m -122.05 -170.11 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 179.943 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 24.5 p -148.72 175.62 11.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 110.02 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.588 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 19.0 p90 -54.55 -44.86 73.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.556 1.16 . . . . 0.0 111.023 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.588 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 0.0 OUTLIER -73.79 -39.1 64.39 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.487 1.117 . . . . 0.0 110.363 179.942 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -64.64 -44.88 89.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.39 1.056 . . . . 0.0 110.266 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.626 HG13 HD11 ' A' ' 38' ' ' LEU . 9.6 p -65.73 -38.03 81.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.29 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.424 ' O ' HG12 ' A' ' 26' ' ' VAL . 0.6 OUTLIER -59.66 -45.55 91.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.421 1.076 . . . . 0.0 109.257 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.19 -52.96 63.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.376 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.979 ' CD2' HD13 ' A' ' 9' ' ' ILE . 8.6 t80 -46.15 -57.47 4.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . 0.424 HG12 ' O ' ' A' ' 23' ' ' LYS . 14.2 p -62.52 -35.59 70.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.411 ' O ' ' C ' ' A' ' 28' ' ' LYS . 8.6 t -62.19 -48.43 80.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.966 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.411 ' C ' ' O ' ' A' ' 27' ' ' SER . 4.1 tmtt? -39.71 -32.47 0.14 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.403 ' N ' ' C ' ' A' ' 27' ' ' SER . 0.0 OUTLIER -80.37 -86.0 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 109.288 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 8.4 mmt180 -132.41 -171.4 2.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.266 -179.922 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -139.22 56.97 1.67 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.601 ' O ' HG22 ' A' ' 32' ' ' ILE . 17.2 mt -89.5 56.17 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER 66.05 44.45 2.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 109.302 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.499 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 8.4 p30 -68.72 -29.13 67.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 0.0 109.261 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -56.19 -60.0 4.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 39' ' ' GLN . 6.4 tm0? -64.05 -61.85 2.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.426 1.079 . . . . 0.0 110.323 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.64 -58.23 2.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.149 . . . . 0.0 109.349 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.626 HD11 HG13 ' A' ' 22' ' ' VAL . 6.9 tt -56.91 -35.62 69.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.533 1.146 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.419 ' N ' ' O ' ' A' ' 36' ' ' GLN . 0.0 OUTLIER -52.78 -55.43 22.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.591 1.182 . . . . 0.0 110.309 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.2 tp -60.24 -60.44 3.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.263 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 18.2 mt -45.08 -62.01 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . 0.74 ' O ' HG22 ' A' ' 45' ' ' ILE . 29.0 t80 -40.06 -60.86 0.96 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 110.98 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . 0.421 ' O ' ' N ' ' A' ' 46' ' ' ASP . 1.6 mptm? -51.53 -59.85 3.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 39.0 t -41.94 -60.62 1.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.006 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.74 HG22 ' O ' ' A' ' 42' ' ' PHE . 0.0 OUTLIER -57.93 -33.04 44.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.591 1.182 . . . . 0.0 109.325 179.949 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . 0.421 ' N ' ' O ' ' A' ' 43' ' ' LYS . 0.2 OUTLIER -75.12 107.84 7.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -101.09 -37.39 8.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 109.261 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . 0.445 ' OD1' ' N ' ' A' ' 49' ' ' GLY . 1.2 p30 -82.26 -48.13 11.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.564 1.165 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . 0.445 ' N ' ' OD1' ' A' ' 48' ' ' ASP . . . 102.19 34.6 4.19 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.484 1.115 . . . . 0.0 110.989 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 12.8 p30 -80.74 -24.52 38.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 0.762 . . . . 0.0 109.316 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . 0.403 ' HA2' ' CZ ' ' A' ' 42' ' ' PHE . . . 74.84 30.6 59.29 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.526 1.141 . . . . 0.0 110.944 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -139.33 163.38 32.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 0.766 . . . . 0.0 110.298 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.625 ' O ' ' HB1' ' A' ' 16' ' ' ALA . 28.2 mt -136.8 163.22 33.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . 0.475 ' N ' ' CG2' ' A' ' 53' ' ' ILE . 2.5 p30 -135.21 -172.61 3.1 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.442 1.089 . . . . 0.0 109.34 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 10.2 mp0 -59.07 -49.07 79.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.291 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.44 ' N ' ' OD1' ' A' ' 54' ' ' ASP . 0.9 OUTLIER -66.43 -60.74 2.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.263 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.506 ' OE2' ' CD1' ' A' ' 45' ' ' ILE . 3.7 mt-10 -49.66 -30.98 9.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 110.338 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.751 ' CD1' ' CE1' ' A' ' 6' ' ' PHE . 16.5 t80 -70.41 -49.99 43.23 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 1.106 . . . . 0.0 111.001 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.5 -39.61 64.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.448 1.092 . . . . 0.0 109.29 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 11.8 tttm -75.17 -37.38 61.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . 0.407 ' CD2' HG21 ' A' ' 45' ' ' ILE . 30.5 t80 -50.94 -52.71 39.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 111.005 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 2.8 m-85 . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.952 -179.997 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . 0.465 ' HE2' ' CB ' ' A' ' 133' ' ' SER . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.835 ' O ' HG23 ' A' ' 79' ' ' VAL . 0.0 OUTLIER -48.1 -28.62 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 0.0 109.333 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -69.91 -59.67 5.39 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.499 1.125 . . . . 0.0 111.062 179.923 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.4 tp -53.99 -35.01 61.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 0.776 . . . . 0.0 109.32 179.926 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.483 ' HD2' HD13 ' A' ' 126' ' ' LEU . 0.0 OUTLIER -65.11 -52.98 52.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.103 . . . . 0.0 109.276 -179.958 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 75' ' ' ILE . 75.3 t -51.58 -56.67 4.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.132 . . . . 0.0 109.316 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -50.7 -56.17 13.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -49.14 -33.08 11.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 111.004 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.447 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -74.6 -44.16 52.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.424 1.077 . . . . 0.0 109.284 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.67 -55.55 33.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . 0.429 ' HG2' ' CZ ' ' A' ' 100' ' ' PHE . 7.8 mtt -43.78 -53.05 6.23 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.481 1.113 . . . . 0.0 111.005 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -57.53 92.68 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.386 1.053 . . . . 0.0 109.262 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 8.4 p -81.91 -0.57 4.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.36 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -85.07 -25.71 27.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.341 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 71.64 93.49 0.08 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.443 1.089 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . 0.435 ' OD1' ' N ' ' A' ' 90' ' ' GLY . 0.6 OUTLIER -168.01 -51.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 0.762 . . . . 0.0 109.304 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . 0.435 ' N ' ' OD1' ' A' ' 89' ' ' ASP . . . 94.24 46.31 3.08 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.587 1.18 . . . . 0.0 111.017 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.8 pttt -153.61 120.71 5.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 0.749 . . . . 0.0 109.24 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . 0.498 ' CD1' ' CD ' ' A' ' 96' ' ' GLU . 2.2 mm? -118.96 159.22 24.23 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . 0.565 HG22 ' HB2' ' A' ' 123' ' ' TYR . 12.8 p -119.64 179.84 4.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 110.4 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . 0.45 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.9 OUTLIER -71.06 -35.41 71.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.277 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 12.2 tt0 -73.04 -60.02 2.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.257 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.498 ' CD ' ' CD1' ' A' ' 92' ' ' LEU . 49.1 tt0 -49.34 -54.28 17.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 110.312 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . 0.732 HG22 ' CE2' ' A' ' 101' ' ' PHE . 1.6 p -58.08 -47.18 87.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.567 1.167 . . . . 0.0 109.295 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . 0.453 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 1.9 m -55.57 -32.2 62.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.383 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -71.37 -57.61 4.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.944 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.429 ' CZ ' ' HG2' ' A' ' 84' ' ' MET . 40.6 t80 -55.11 -36.39 65.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 110.956 -179.932 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.732 ' CE2' HG22 ' A' ' 97' ' ' VAL . 3.7 m-85 -75.38 -33.84 61.07 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 110.981 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.07 -47.26 45.15 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 0.0 109.286 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 9.6 mttm -46.08 -30.17 1.78 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 0.0 109.243 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -80.99 -48.36 12.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.409 1.068 . . . . 0.0 109.616 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 114.36 0.14 23.62 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.746 HG22 ' O ' ' A' ' 106' ' ' ILE . 0.7 OUTLIER -87.64 86.75 2.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.407 0.71 . . . . 0.0 109.352 179.952 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.52 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 2.3 pt-20 -75.26 -28.65 59.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.519 1.137 . . . . 0.0 110.279 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . 0.432 ' CG ' HG23 ' A' ' 106' ' ' ILE . 1.1 pttt -46.19 -44.16 15.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . 0.62 HG12 ' O ' ' A' ' 106' ' ' ILE . 4.2 p -51.01 -35.26 14.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.52 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -57.82 -44.2 86.24 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.103 . . . . 0.0 109.32 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -68.35 -36.79 79.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 110.313 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 14.5 tt0 -62.42 -53.85 48.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.45 1.094 . . . . 0.0 110.304 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . 0.408 HG13 ' CG ' ' A' ' 94' ' ' LYS . 11.8 p -62.95 -32.99 58.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.5 ttt -64.28 -39.85 94.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.961 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -75.4 -30.41 60.08 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.149 . . . . 0.0 109.349 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -58.22 -52.39 65.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 3.8 t0 -64.43 83.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.259 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -93.55 -45.18 7.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . 0.46 ' ND2' ' N ' ' A' ' 120' ' ' GLY . 1.3 p-10 -50.08 -34.53 22.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 109.26 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . 0.46 ' N ' ' ND2' ' A' ' 119' ' ' ASN . . . 82.21 96.02 0.5 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.456 1.098 . . . . 0.0 110.936 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . 0.404 ' OD2' ' CD2' ' A' ' 123' ' ' TYR . 1.8 t0 -142.1 -52.12 0.41 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 0.776 . . . . 0.0 109.25 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 131.06 -39.15 1.82 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.547 1.154 . . . . 0.0 111.04 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.565 ' HB2' HG22 ' A' ' 93' ' ' THR . 33.6 p90 -125.77 -176.55 3.65 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.389 0.699 . . . . 0.0 110.959 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . 0.456 HG23 ' C ' ' A' ' 123' ' ' TYR . 1.1 pt -153.68 168.58 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 11.4 p -127.86 -174.0 3.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.399 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . 0.483 HD13 ' HD2' ' A' ' 78' ' ' LYS . 2.8 pp -75.38 -37.04 60.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -68.61 -47.83 65.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 110.319 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . 0.409 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 43.2 tt0 -62.65 -33.37 74.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 110.249 -179.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 41.6 t80 -72.36 -40.0 67.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.998 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.26 -54.38 25.62 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.316 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 23.1 mt-10 -61.6 -33.84 74.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 0.0 110.306 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . 0.409 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 12.3 t80 -62.45 -38.79 91.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 111.005 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . 0.465 ' CB ' ' HE2' ' A' ' 74' ' ' LYS . 2.2 t -67.29 -29.23 68.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 110.029 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.579 1.174 . . . . 0.0 109.342 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.266 -0.272 . . . . 0.0 110.266 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -52.8 -34.43 53.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.265 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -67.17 -45.4 77.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.365 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.819 ' CE1' HG23 ' A' ' 17' ' ' VAL . 0.2 OUTLIER -60.6 -57.07 14.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 111.049 179.976 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.89 -32.64 72.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.094 . . . . 0.0 109.307 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 5.3 tt0 -57.14 -57.64 11.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.4 1.063 . . . . 0.0 110.353 179.906 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.874 ' O ' HD13 ' A' ' 9' ' ' ILE . 0.1 OUTLIER -61.92 -34.38 62.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 42.7 t0 -69.66 62.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.159 . . . . 0.0 109.286 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.442 ' N ' ' O ' ' A' ' 9' ' ' ILE . 86.0 t -48.84 -35.18 6.65 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.579 1.174 . . . . 0.0 109.32 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.6 m120 -51.51 -46.44 63.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 109.302 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 78.2 39.24 23.7 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.516 1.135 . . . . 0.0 110.953 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -93.15 -29.75 15.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 0.757 . . . . 0.0 109.281 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 96.45 39.49 4.19 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.568 1.167 . . . . 0.0 111.032 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -159.07 170.22 22.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 0.0 109.325 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.819 HG23 ' CE1' ' A' ' 6' ' ' PHE . 2.4 t -132.42 163.81 36.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.427 1.079 . . . . 0.0 109.25 -179.913 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . 0.499 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 1.7 p -130.53 171.52 12.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.431 1.082 . . . . 0.0 110.035 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.491 ' O ' HG12 ' A' ' 22' ' ' VAL . 2.0 t80 -58.3 -45.13 88.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.521 1.138 . . . . 0.0 111.07 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.42 ' HG2' ' N ' ' A' ' 21' ' ' GLU . 2.7 pt-20 -72.08 -31.02 65.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 1.154 . . . . 0.0 110.286 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.42 ' N ' ' HG2' ' A' ' 20' ' ' GLU . 3.0 tt0 -70.94 -46.16 62.92 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.498 1.124 . . . . 0.0 110.343 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.708 ' CG1' HD21 ' A' ' 38' ' ' LEU . 9.8 p -66.26 -36.5 77.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 109.297 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.5 ttmt -64.73 -43.76 92.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 109.334 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.31 -34.35 77.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.415 ' HD2' HG21 ' A' ' 9' ' ' ILE . 44.1 t80 -60.91 -60.18 4.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.079 . . . . 0.0 111.049 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 7.5 p -64.02 -32.38 57.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.403 ' O ' ' C ' ' A' ' 28' ' ' LYS . 43.4 t -52.73 -43.75 65.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.037 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 27' ' ' SER . 1.1 tttm -39.95 -38.49 0.71 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 0.0 109.241 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -76.95 -87.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.324 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.7 mmt85 -134.39 -168.72 2.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 110.33 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -143.66 53.06 1.32 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.426 ' O ' HG22 ' A' ' 32' ' ' ILE . 3.3 mt -83.32 65.7 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 109.34 179.934 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 64.45 34.14 10.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.327 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.518 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 8.4 p30 -56.76 -28.76 61.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 25.2 mt-10 -51.94 -61.41 2.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.279 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 39' ' ' GLN . 0.2 OUTLIER -68.42 -61.79 1.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.311 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.41 ' C ' ' O ' ' A' ' 36' ' ' GLN . 0.2 OUTLIER -39.83 -58.5 1.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.127 . . . . 0.0 109.302 179.94 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.708 HD21 ' CG1' ' A' ' 22' ' ' VAL . 4.1 tt -54.01 -42.61 69.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.352 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.475 ' O ' ' CB ' ' A' ' 43' ' ' LYS . 0.5 OUTLIER -59.81 -30.47 68.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 110.327 179.938 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.99 -61.31 1.83 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.536 HG23 ' N ' ' A' ' 42' ' ' PHE . 18.6 tt -57.54 -58.71 4.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.464 1.103 . . . . 0.0 109.293 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . 0.536 ' N ' HG23 ' A' ' 41' ' ' ILE . 28.7 t80 -47.3 -59.83 2.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.092 . . . . 0.0 110.99 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . 0.475 ' CB ' ' O ' ' A' ' 39' ' ' GLN . 0.0 OUTLIER -49.82 -41.08 44.0 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -62.79 -42.8 99.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 0.0 110.035 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.415 ' CG2' ' N ' ' A' ' 46' ' ' ASP . 1.2 tp -71.27 -47.81 57.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.596 1.185 . . . . 0.0 109.292 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . 0.415 ' N ' ' CG2' ' A' ' 45' ' ' ILE . 1.0 OUTLIER -66.88 95.52 0.37 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 109.294 179.968 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -73.06 -40.58 64.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.374 179.927 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -79.69 -51.36 9.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 98.9 34.48 5.17 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . 0.401 ' N ' ' OD1' ' A' ' 50' ' ' ASN . 4.7 p30 -66.27 -29.76 70.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 0.785 . . . . 0.0 109.268 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 102.75 -0.41 48.87 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.544 1.153 . . . . 0.0 111.068 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -134.78 169.14 17.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.5 0.765 . . . . 0.0 110.339 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.489 ' CD1' ' HB ' ' A' ' 17' ' ' VAL . 0.8 OUTLIER -138.07 -175.35 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.523 1.139 . . . . 0.0 109.273 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . 0.516 ' OD1' ' N ' ' A' ' 56' ' ' ASN . 3.4 p30 -126.98 -158.57 0.88 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.443 1.089 . . . . 0.0 109.201 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -69.46 -60.93 2.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 110.287 -179.941 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.516 ' N ' ' OD1' ' A' ' 54' ' ' ASP . 2.4 t30 -56.7 -60.58 3.34 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -41.42 -41.83 2.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 110.272 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.451 ' CE2' ' HB2' ' A' ' 6' ' ' PHE . 1.4 t80 -69.76 -40.24 76.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 111.01 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . 0.424 ' N ' ' O ' ' A' ' 56' ' ' ASN . . . -55.4 -46.3 76.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.33 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 17.6 tttm -67.32 -46.35 73.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.599 1.187 . . . . 0.0 109.291 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 11.2 t80 -50.72 -48.83 58.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.467 1.104 . . . . 0.0 111.011 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 1.7 t80 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 111.078 179.96 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 69.9 mttt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.508 ' O ' HG23 ' A' ' 79' ' ' VAL . 12.0 mm -62.56 -46.86 95.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -47.31 -59.68 5.65 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.493 1.12 . . . . 0.0 110.98 -179.941 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.1 tp -56.57 -48.72 76.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 0.771 . . . . 0.0 109.282 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 52.2 tttt -47.69 -43.87 26.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.343 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . 0.508 HG23 ' O ' ' A' ' 75' ' ' ILE . 75.2 t -62.1 -59.04 4.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.398 1.061 . . . . 0.0 109.254 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -44.07 -57.98 3.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 3.9 m-30 -54.12 -36.35 63.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 111.037 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.43 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -66.86 -36.28 81.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 0.0 109.243 -179.959 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.93 -42.72 89.74 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 1.143 . . . . 0.0 109.252 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . 0.452 ' O ' ' N ' ' A' ' 86' ' ' VAL . 3.0 mtp -54.47 -51.44 65.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 111.069 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -63.86 78.46 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . 0.452 ' N ' ' O ' ' A' ' 84' ' ' MET . 69.1 t -67.15 -29.81 47.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . 0.407 ' OD1' ' N ' ' A' ' 88' ' ' GLY . 1.3 p30 -68.12 -48.55 65.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . 0.407 ' N ' ' OD1' ' A' ' 87' ' ' ASP . . . 99.78 78.47 1.37 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.59 1.181 . . . . 0.0 111.042 -179.889 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -130.97 -45.91 1.03 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 0.793 . . . . 0.0 109.32 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . 0.584 ' O ' HD23 ' A' ' 126' ' ' LEU . . . 108.02 1.36 33.91 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.473 1.108 . . . . 0.0 111.038 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.9 mttm -122.07 176.44 5.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 0.745 . . . . 0.0 109.284 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -154.33 168.25 27.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.438 1.086 . . . . 0.0 109.297 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . 0.481 HG22 ' CD2' ' A' ' 123' ' ' TYR . 30.7 p -130.31 -176.09 3.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 110.442 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . 0.424 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -74.74 -34.01 62.45 Favored 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . 0.403 ' N ' ' HG2' ' A' ' 94' ' ' LYS . 0.6 OUTLIER -70.05 -50.0 45.58 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 110.225 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -59.18 -60.62 3.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 110.288 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . 0.534 HG22 ' CE2' ' A' ' 101' ' ' PHE . 0.4 OUTLIER -50.69 -44.43 25.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . 0.424 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 10.3 m -63.21 -29.86 71.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 110.431 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.26 -50.2 19.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.968 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 7.8 t80 -57.97 -46.17 85.56 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 111.005 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.824 ' CD2' HG11 ' A' ' 109' ' ' VAL . 11.5 m-85 -74.65 -30.35 61.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 110.975 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 6.6 mttt -41.6 -29.92 0.2 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.518 1.136 . . . . 0.0 109.217 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . 0.424 ' N ' ' C ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -44.26 -38.67 3.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 109.231 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 24.0 m-70 -97.95 -42.51 7.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 109.573 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . 0.408 ' O ' ' N ' ' A' ' 107' ' ' GLU . . . 94.75 17.13 39.51 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . . . . . . . . . 2.0 pt -66.23 76.98 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.493 0.761 . . . . 0.0 109.238 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.576 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 1.7 pp20? -46.32 -29.79 1.8 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.426 1.079 . . . . 0.0 110.295 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . 0.416 ' O ' ' N ' ' A' ' 111' ' ' GLU . 1.5 tppt? -43.18 -51.73 5.9 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.501 1.126 . . . . 0.0 109.335 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . 0.824 HG11 ' CD2' ' A' ' 101' ' ' PHE . 3.8 t -48.79 -40.24 11.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.294 179.918 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.576 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -57.94 -35.22 70.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.416 ' N ' ' O ' ' A' ' 108' ' ' LYS . 2.5 tp10 -74.32 -39.23 62.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 110.282 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . 0.482 ' O ' ' HB2' ' A' ' 116' ' ' ALA . 4.5 mm-40 -67.85 -32.08 72.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 110.275 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 35.9 t -75.01 -44.48 44.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.338 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.06 -43.52 91.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 111.009 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 2.1 tttm -75.33 -32.74 61.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.458 1.099 . . . . 0.0 109.254 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . 0.482 ' HB2' ' O ' ' A' ' 112' ' ' GLN . . . -64.23 -54.09 38.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.287 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 2.1 t70 -66.34 77.4 0.1 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . 0.409 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -72.79 -45.76 56.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -52.7 -31.87 39.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 72.65 113.96 0.06 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.485 1.116 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . 0.425 ' OD1' ' N ' ' A' ' 122' ' ' GLY . 22.1 p-10 -178.0 -41.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 0.753 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . 0.425 ' N ' ' OD1' ' A' ' 121' ' ' ASP . . . 94.26 35.17 6.1 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.518 1.136 . . . . 0.0 111.059 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.481 ' CD2' HG22 ' A' ' 93' ' ' THR . 9.7 t80 -155.7 119.67 4.51 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.507 0.769 . . . . 0.0 110.987 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 16.6 tt -121.93 170.35 12.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 6.9 p -129.88 -176.75 4.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 110.417 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . 0.584 HD23 ' O ' ' A' ' 90' ' ' GLY . 2.7 mm? -74.32 -43.06 58.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 109.282 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -66.76 -55.87 13.05 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.492 1.12 . . . . 0.0 110.365 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . 0.478 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 55.0 tt0 -45.94 -36.3 5.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.261 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -74.76 -52.06 12.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 111.042 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -48.52 -55.12 11.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -64.69 -49.57 70.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 110.286 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . 0.478 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 14.9 t80 -48.63 -33.58 10.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 110.99 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 5.6 t -53.86 -39.93 66.08 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.558 1.161 . . . . 0.0 110.009 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.292 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 17.7 mt-10 . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -67.35 -29.95 69.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 109.408 179.893 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.491 HD23 ' HZ ' ' A' ' 25' ' ' PHE . 2.5 tp -42.12 -59.98 1.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 49.1 t80 -47.32 -32.77 5.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 111.027 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -73.06 -54.21 9.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 36.0 tt0 -46.4 -42.96 15.88 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 110.317 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.9 HD11 ' CE1' ' A' ' 25' ' ' PHE . 1.5 mt -51.06 -29.68 8.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.26 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.432 ' N ' ' O ' ' A' ' 7' ' ' LYS . 42.3 m-20 -67.38 70.06 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.705 HG23 ' H ' ' A' ' 12' ' ' ASN . 3.1 m -40.44 -64.33 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 109.354 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . 0.705 ' H ' HG23 ' A' ' 11' ' ' VAL . 10.1 p-10 -45.98 -46.58 16.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.444 1.09 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . 0.453 ' N ' ' CG ' ' A' ' 12' ' ' ASN . . . 94.77 94.37 1.66 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.464 1.102 . . . . 0.0 111.008 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.467 ' N ' ' OD1' ' A' ' 14' ' ' ASP . 5.1 p-10 -141.04 -47.09 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 0.75 . . . . 0.0 109.248 -179.944 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 122.17 -9.55 9.55 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.489 1.118 . . . . 0.0 110.971 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -122.22 175.16 6.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 0.744 . . . . 0.0 109.246 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.877 HG22 ' HB3' ' A' ' 21' ' ' GLU . 0.5 OUTLIER -134.52 177.38 6.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . 0.657 ' N ' HG13 ' A' ' 17' ' ' VAL . 27.6 p -122.89 -174.79 3.01 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.368 1.042 . . . . 0.0 110.004 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.493 ' O ' HG12 ' A' ' 22' ' ' VAL . 22.9 p90 -69.13 -37.97 78.61 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.403 1.064 . . . . 0.0 110.991 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.476 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 6.3 tt0 -76.58 -37.55 56.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.298 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.877 ' HB3' HG22 ' A' ' 17' ' ' VAL . 8.0 tt0 -67.28 -40.23 86.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.569 1.168 . . . . 0.0 110.293 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.858 HG13 HD21 ' A' ' 38' ' ' LEU . 9.8 p -70.12 -42.54 79.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.351 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.453 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -64.93 -29.95 70.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 179.973 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.453 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -71.61 -45.44 62.12 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.562 1.164 . . . . 0.0 109.206 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.9 ' CE1' HD11 ' A' ' 9' ' ' ILE . 5.9 t80 -58.9 -53.59 56.69 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.526 1.141 . . . . 0.0 110.957 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . 0.447 HG11 HD13 ' A' ' 38' ' ' LEU . 9.7 p -56.48 -49.67 76.29 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.411 0 O-C-N 124.47 1.106 . . . . 0.0 109.249 -179.931 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.443 ' N ' HG13 ' A' ' 26' ' ' VAL . 11.7 p -43.84 -49.17 8.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 110.009 -179.93 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.26 -29.52 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 109.265 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.416 ' N ' ' C ' ' A' ' 27' ' ' SER . 6.2 ttmt -74.34 -76.95 0.12 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.284 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 5.0 mmm180 -133.8 -168.64 2.15 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 110.324 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -151.26 52.81 0.84 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.227 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.532 HG23 ' N ' ' A' ' 33' ' ' LYS . 9.7 tp -101.2 -55.35 6.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.532 ' N ' HG23 ' A' ' 32' ' ' ILE . 3.9 mttt -161.42 39.98 0.14 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.576 1.173 . . . . 0.0 109.331 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.491 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 3.4 p-10 -66.87 -34.37 77.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 32.2 tt0 -65.93 -55.99 14.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.302 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 6.7 tp-100 -55.44 -60.6 3.19 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.581 1.176 . . . . 0.0 110.27 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -51.36 -56.91 10.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 109.279 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.858 HD21 HG13 ' A' ' 22' ' ' VAL . 0.7 OUTLIER -51.32 -33.2 28.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.108 . . . . 0.0 109.298 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -63.44 -48.35 78.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 1.093 . . . . 0.0 110.264 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.0 mp -61.07 -60.63 3.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.31 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.455 HG22 ' CE1' ' A' ' 61' ' ' PHE . 61.4 mt -50.98 -60.42 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . 0.476 ' CB ' ' O ' ' A' ' 38' ' ' LEU . 48.3 t80 -42.57 -61.51 1.21 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.955 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.12 -29.86 58.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.44 1.088 . . . . 0.0 109.267 -179.916 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . 0.415 ' N ' ' O ' ' A' ' 41' ' ' ILE . 0.2 OUTLIER -66.71 -56.26 11.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 110.06 179.944 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.434 HG22 ' O ' ' A' ' 42' ' ' PHE . 9.6 tp -65.14 -37.88 81.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.452 1.095 . . . . 0.0 109.325 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -55.86 99.85 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 0.0 109.347 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -112.73 -45.77 3.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . 0.419 ' OD2' ' ND2' ' A' ' 50' ' ' ASN . 1.0 OUTLIER -66.9 -40.87 87.86 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.334 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 104.8 15.64 19.76 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.501 1.125 . . . . 0.0 110.984 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . 0.428 ' OD1' ' N ' ' A' ' 51' ' ' GLY . 12.8 p30 -74.31 -29.23 61.53 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.566 0.804 . . . . 0.0 109.323 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . 0.428 ' N ' ' OD1' ' A' ' 50' ' ' ASN . . . 72.96 30.66 63.01 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.424 1.077 . . . . 0.0 111.033 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -126.56 165.4 19.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 0.746 . . . . 0.0 110.279 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.76 HG23 ' HB2' ' A' ' 57' ' ' GLU . 74.1 mt -136.81 119.96 21.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 22.9 p30 -117.19 -177.39 3.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.433 1.083 . . . . 0.0 109.34 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -39.39 -41.29 0.92 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.543 1.152 . . . . 0.0 110.303 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -65.73 -60.61 2.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.56 1.163 . . . . 0.0 109.34 179.94 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.76 ' HB2' HG23 ' A' ' 53' ' ' ILE . 2.2 mm-40 -55.7 -33.91 64.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.336 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.401 ' O ' ' CB ' ' A' ' 61' ' ' PHE . 30.6 t80 -64.02 -58.15 7.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -49.67 -45.16 48.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 0.0 109.272 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 9.5 mttt -67.91 -29.83 69.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.343 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . 0.455 ' CE1' HG22 ' A' ' 41' ' ' ILE . 0.5 OUTLIER -61.77 -56.39 20.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.438 1.086 . . . . 0.0 111.025 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 10.3 t80 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.417 1.073 . . . . 0.0 110.952 -179.955 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 9.9 mmtt . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.538 ' O ' HG23 ' A' ' 79' ' ' VAL . 1.3 pp -58.36 -29.73 38.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -69.06 -59.78 5.66 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.481 1.113 . . . . 0.0 110.985 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.704 HD21 ' CE2' ' A' ' 129' ' ' PHE . 10.5 tt -56.21 -32.1 64.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 0.772 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 16.5 ttpt -68.73 -49.79 55.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . 0.538 HG23 ' O ' ' A' ' 75' ' ' ILE . 12.8 t -55.04 -48.54 75.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -56.58 -50.42 71.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.334 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.644 ' CE2' HD12 ' A' ' 92' ' ' LEU . 2.5 t80 -56.6 -32.78 65.59 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 1.154 . . . . 0.0 111.025 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.45 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -75.29 -35.43 61.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 179.959 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.14 -47.08 87.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.31 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 38.7 mmt -55.03 -38.09 67.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 111.0 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -78.15 62.31 2.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -87.62 13.42 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.351 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -101.77 -33.06 9.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.577 1.173 . . . . 0.0 109.173 -179.904 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 102.86 89.7 2.11 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.413 1.07 . . . . 0.0 111.026 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -157.47 -48.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 0.749 . . . . 0.0 109.354 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 89.35 20.54 44.79 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.424 1.078 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 9.3 pttt -153.49 156.01 37.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 0.745 . . . . 0.0 109.26 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . 0.644 HD12 ' CE2' ' A' ' 81' ' ' TYR . 17.6 mt -120.29 165.24 15.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.349 179.936 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . 0.523 HG22 ' CD2' ' A' ' 123' ' ' TYR . 1.2 p -120.3 -175.16 2.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.435 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . 0.448 ' CE ' ' HB2' ' A' ' 117' ' ' ASP . 86.9 mttt -75.57 -50.02 16.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 109.279 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . 0.444 ' O ' HG22 ' A' ' 98' ' ' THR . 8.8 pt-20 -58.03 -36.72 73.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 110.316 179.909 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . 0.474 ' OE1' HD23 ' A' ' 92' ' ' LEU . 46.2 mt-10 -69.68 -60.56 2.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 110.35 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . 0.472 ' O ' ' CD1' ' A' ' 101' ' ' PHE . 0.3 OUTLIER -48.17 -44.02 12.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.132 . . . . 0.0 109.306 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . 0.723 ' OG1' ' HB2' ' A' ' 110' ' ' ALA . 0.6 OUTLIER -72.03 -29.57 64.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.445 -179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 4.8 t -67.64 -44.27 78.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.006 179.936 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -75.22 -43.72 50.18 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.959 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.472 ' CD1' ' O ' ' A' ' 97' ' ' VAL . 4.1 m-85 -65.67 -30.43 71.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.145 . . . . 0.0 110.978 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -42.69 -30.98 0.41 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.532 1.145 . . . . 0.0 109.264 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 1.2 mptp? -50.1 -42.22 49.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.109 . . . . 0.0 109.33 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . 0.401 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.1 OUTLIER -63.93 -58.74 5.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.097 . . . . 0.0 109.605 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.39 -24.1 4.21 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.439 1.087 . . . . 0.0 111.055 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.625 HG23 ' O ' ' A' ' 106' ' ' ILE . 0.6 OUTLIER -73.44 78.65 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.505 0.767 . . . . 0.0 109.342 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.407 ' HG3' ' N ' ' A' ' 108' ' ' LYS . 2.7 pt-20 -63.1 -30.14 71.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.319 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.1 OUTLIER -43.73 -38.29 3.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 0.0 109.332 179.981 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -43.92 -30.93 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.35 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.723 ' HB2' ' OG1' ' A' ' 98' ' ' THR . . . -60.62 -47.07 87.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 109.369 179.923 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' A' ' 108' ' ' LYS . 25.8 tt0 -70.21 -31.13 68.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.232 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.63 -48.48 77.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.249 -179.919 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 11.6 p -69.58 -36.38 70.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.602 1.189 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.9 ttt -56.73 -47.31 80.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.136 . . . . 0.0 111.032 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 8.0 mttt -75.27 -30.88 60.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 1.094 . . . . 0.0 109.256 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -57.61 -52.43 65.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 109.287 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . 0.448 ' HB2' ' CE ' ' A' ' 94' ' ' LYS . 12.0 t70 -44.07 -65.62 0.49 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 40.45 29.8 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 109.309 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . 0.444 ' N ' ' C ' ' A' ' 117' ' ' ASP . 34.0 m120 -107.01 -49.1 3.35 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.474 1.109 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 111.29 62.1 0.48 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.435 1.084 . . . . 0.0 111.026 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 1.6 p-10 -156.31 -47.13 0.07 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.545 0.791 . . . . 0.0 109.296 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . 0.416 ' C ' ' CD1' ' A' ' 123' ' ' TYR . . . 88.89 25.98 27.99 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.481 1.113 . . . . 0.0 111.05 -179.916 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.523 ' CD2' HG22 ' A' ' 93' ' ' THR . 36.0 m-85 -146.44 158.97 43.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.578 0.811 . . . . 0.0 110.972 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . 0.484 ' CG2' ' N ' ' A' ' 125' ' ' THR . 46.2 mt -144.94 163.53 13.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . 0.484 ' N ' ' CG2' ' A' ' 124' ' ' ILE . 71.0 p -121.13 172.15 8.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.432 1.082 . . . . 0.0 110.389 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 1.2 pp -67.0 -34.89 78.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.443 1.089 . . . . 0.0 109.299 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -70.21 -46.49 64.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.329 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 49.4 tt0 -64.18 -32.4 73.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . 0.704 ' CE2' HD21 ' A' ' 77' ' ' LEU . 12.5 t80 -71.17 -44.58 65.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.938 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . 0.811 HD13 ' N ' ' A' ' 131' ' ' GLU . 0.3 OUTLIER -61.24 -56.39 21.14 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.468 1.105 . . . . 0.0 109.276 -179.938 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . 0.811 ' N ' HD13 ' A' ' 130' ' ' LEU . 1.2 tt0 -58.32 -43.46 88.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -51.84 -41.85 62.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.954 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -52.05 -29.73 22.52 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.554 1.159 . . . . 0.0 110.012 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.57 1.169 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -58.18 -36.28 72.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.344 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.41 -59.7 3.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.566 ' CZ ' ' HB ' ' A' ' 17' ' ' VAL . 18.7 t80 -49.39 -35.61 19.4 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.555 1.159 . . . . 0.0 110.966 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.3 -38.86 60.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 109.278 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 -60.99 -57.72 11.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.493 HG22 ' O ' ' A' ' 6' ' ' PHE . 0.9 OUTLIER -46.2 -36.54 2.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 109.261 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 38.2 t0 -72.09 73.85 0.92 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.519 1.137 . . . . 0.0 109.333 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 78.2 t -51.25 -42.37 26.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 12.2 m120 -49.19 -38.93 27.53 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.478 1.111 . . . . 0.0 109.352 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 73.4 55.06 6.34 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.498 1.124 . . . . 0.0 111.01 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -109.97 -26.34 9.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.415 0.715 . . . . 0.0 109.286 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 97.95 12.6 45.95 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.529 1.143 . . . . 0.0 110.973 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -132.78 157.63 44.48 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.526 0.78 . . . . 0.0 109.344 179.938 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.566 ' HB ' ' CZ ' ' A' ' 6' ' ' PHE . 1.6 p -119.65 171.54 7.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . 0.446 ' H ' HG22 ' A' ' 17' ' ' VAL . 25.7 p -132.73 -176.92 4.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.57 1.169 . . . . 0.0 109.965 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.576 ' HB2' ' CZ ' ' A' ' 42' ' ' PHE . 2.0 t80 -71.08 -34.76 71.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.155 . . . . 0.0 110.979 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.1 mt-10 -74.57 -37.0 63.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.569 1.168 . . . . 0.0 110.262 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -73.76 -45.17 53.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.575 1.172 . . . . 0.0 110.328 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.827 HG13 HD21 ' A' ' 38' ' ' LEU . 1.4 p -61.0 -46.71 96.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 109.249 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.44 ' N ' ' CG1' ' A' ' 22' ' ' VAL . 38.6 pttt -64.09 -38.33 90.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -65.77 -38.35 88.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.564 1.165 . . . . 0.0 109.337 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -63.94 -60.29 3.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 111.057 179.937 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . 0.641 HG11 HD13 ' A' ' 38' ' ' LEU . 12.7 p -52.4 -42.88 39.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 86.2 p -64.08 -33.31 75.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.006 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.5 ttpp -45.77 -32.57 2.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 0.0 109.326 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -76.19 -69.0 0.53 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.085 . . . . 0.0 109.251 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 13.3 mtp180 -141.62 -166.85 2.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.309 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.29 68.02 1.34 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.583 1.177 . . . . 0.0 109.284 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 19.6 pt -104.17 40.25 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.419 1.074 . . . . 0.0 109.31 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 79.12 36.75 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 0.0 109.292 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.492 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 8.3 p30 -62.1 -28.88 69.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.357 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.79 -56.82 16.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.31 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.415 ' O ' ' N ' ' A' ' 39' ' ' GLN . 8.6 tt0 -66.08 -60.94 2.33 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -43.78 -53.13 6.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.827 HD21 HG13 ' A' ' 22' ' ' VAL . 0.9 OUTLIER -61.17 -36.47 79.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 109.293 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.465 ' O ' ' CB ' ' A' ' 43' ' ' LYS . 3.2 tt0 -61.59 -34.04 74.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 110.329 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.08 -60.77 2.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.58 HG23 ' H ' ' A' ' 42' ' ' PHE . 7.3 tp -56.75 -60.38 2.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . 0.58 ' H ' HG23 ' A' ' 41' ' ' ILE . 68.7 t80 -46.31 -51.77 14.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.122 . . . . 0.0 110.98 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . 0.465 ' CB ' ' O ' ' A' ' 39' ' ' GLN . 0.9 OUTLIER -56.23 -34.58 66.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.269 -179.963 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.75 -61.61 1.7 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 109.986 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.715 HG21 ' HA ' ' A' ' 61' ' ' PHE . 2.7 pp -57.38 -44.86 85.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . 0.578 ' N ' HD12 ' A' ' 45' ' ' ILE . 24.3 t0 -114.34 100.65 8.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.107 . . . . 0.0 109.314 -179.935 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -121.09 4.97 10.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . 0.433 ' O ' ' C ' ' A' ' 49' ' ' GLY . 1.3 p30 -89.26 36.34 0.82 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . 0.433 ' C ' ' O ' ' A' ' 48' ' ' ASP . . . 34.73 42.26 0.31 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.487 1.117 . . . . 0.0 111.008 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 9.0 t-20 -97.19 -33.33 11.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 0.77 . . . . 0.0 109.288 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 47.76 22.24 1.83 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.464 1.103 . . . . 0.0 111.004 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -144.63 120.93 10.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 0.766 . . . . 0.0 110.263 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.887 HG22 ' CD ' ' A' ' 57' ' ' GLU . 1.0 OUTLIER -119.95 179.63 2.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . 0.408 ' O ' ' N ' ' A' ' 58' ' ' PHE . 2.2 p30 -130.33 -177.09 4.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 1.4 pp0? -52.37 -49.25 64.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 21.2 t30 -66.55 -59.42 3.64 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.478 1.111 . . . . 0.0 109.238 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.887 ' CD ' HG22 ' A' ' 53' ' ' ILE . 2.1 tt0 -50.5 -33.86 22.96 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.616 1.197 . . . . 0.0 110.31 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.408 ' N ' ' O ' ' A' ' 54' ' ' ASP . 38.9 t80 -74.82 -44.94 46.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.971 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.36 -42.45 63.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 -179.929 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.15 -47.97 54.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.254 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . 0.715 ' HA ' HG21 ' A' ' 45' ' ' ILE . 0.0 OUTLIER -52.9 -33.82 52.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 110.975 -179.955 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 33.7 t80 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 110.992 -179.97 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 27.8 mttp . . . . . 0 N--CA 1.451 -0.384 0 N-CA-C 109.371 -0.603 . . . . 0.0 109.371 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.733 ' O ' HG23 ' A' ' 79' ' ' VAL . 45.2 mt -60.36 -32.14 50.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.419 1.074 . . . . 0.0 109.325 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -65.26 -57.0 12.56 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.515 1.135 . . . . 0.0 111.013 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 5.8 tt -56.41 -34.9 67.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 0.798 . . . . 0.0 109.332 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.62 -50.6 66.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.583 1.177 . . . . 0.0 109.3 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . 0.733 HG23 ' O ' ' A' ' 75' ' ' ILE . 63.5 t -51.5 -56.7 4.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.36 -60.13 3.47 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.076 . . . . 0.0 109.397 179.92 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -44.61 -34.46 2.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.092 . . . . 0.0 110.952 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -73.62 -49.73 24.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -52.98 -55.46 23.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 0.0 109.245 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . 0.722 ' O ' HG23 ' A' ' 86' ' ' VAL . 17.9 mmt -43.13 -54.74 4.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -58.39 94.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 109.322 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . 0.722 HG23 ' O ' ' A' ' 84' ' ' MET . 62.4 t -89.69 -25.28 5.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -54.2 -40.72 67.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.304 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 87.04 90.64 1.0 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.527 1.142 . . . . 0.0 110.952 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -159.72 -48.18 0.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 0.785 . . . . 0.0 109.331 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 101.8 31.87 5.27 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.448 1.093 . . . . 0.0 111.018 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . 0.532 ' C ' HD12 ' A' ' 92' ' ' LEU . 0.1 OUTLIER -148.95 161.23 42.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 0.778 . . . . 0.0 109.324 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . 0.532 HD12 ' C ' ' A' ' 91' ' ' LYS . 5.5 mp -139.5 166.24 25.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.275 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 18.7 p -123.28 178.27 5.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 110.43 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.02 -33.45 70.37 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.573 1.171 . . . . 0.0 109.299 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 -75.29 -30.7 60.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.291 -179.938 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 17.5 tt0 -69.24 -46.2 67.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 110.324 179.922 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . 0.511 HG11 HG11 ' A' ' 113' ' ' VAL . 1.1 t -72.27 -37.66 59.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.431 1.082 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . 0.541 ' HA ' ' HB1' ' A' ' 110' ' ' ALA . 1.3 m -63.65 -50.08 70.69 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.427 1.079 . . . . 0.0 110.368 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 8.3 t -68.21 -52.73 30.98 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.532 1.145 . . . . 0.0 109.984 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -44.74 -49.21 10.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.572 1.17 . . . . 0.0 111.028 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.667 ' CE2' ' CG1' ' A' ' 109' ' ' VAL . 11.6 m-85 -75.18 -29.7 60.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.113 . . . . 0.0 111.044 179.931 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 3.9 tptt -49.95 -32.26 14.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -65.29 -32.43 74.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.445 1.09 . . . . 0.0 109.3 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . 0.443 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.1 OUTLIER -88.18 -50.67 6.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.434 1.083 . . . . 0.0 109.587 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 123.37 -12.92 8.38 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.562 1.164 . . . . 0.0 110.995 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.706 HG23 ' O ' ' A' ' 106' ' ' ILE . 2.3 tt -72.56 74.93 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.552 0.795 . . . . 0.0 109.325 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.43 ' O ' ' N ' ' A' ' 111' ' ' GLU . 1.4 tt0 -75.09 -30.07 60.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.524 1.14 . . . . 0.0 110.278 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 7.4 mtmt -42.09 -59.64 1.69 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 109.33 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . 0.667 ' CG1' ' CE2' ' A' ' 101' ' ' PHE . 1.0 OUTLIER -54.78 -43.47 67.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.391 179.93 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.541 ' HB1' ' HA ' ' A' ' 98' ' ' THR . . . -61.02 -32.58 72.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.43 ' N ' ' O ' ' A' ' 107' ' ' GLU . 3.7 tt0 -71.87 -39.93 69.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 1.136 . . . . 0.0 110.304 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -72.33 -30.99 65.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.469 1.105 . . . . 0.0 110.346 179.937 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . 0.511 HG11 HG11 ' A' ' 97' ' ' VAL . 40.8 t -73.53 -39.06 53.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.379 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.8 ttp -69.89 -38.79 76.46 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.49 1.118 . . . . 0.0 111.043 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 21.4 mttt -75.21 -30.02 60.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.273 -179.937 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.28 -52.54 58.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.326 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 46.3 t0 -70.69 79.97 0.6 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -126.87 24.65 6.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 7.4 p-10 -94.36 33.2 1.43 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.538 1.149 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 50.48 51.57 31.78 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.474 1.109 . . . . 0.0 110.999 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -124.73 -63.99 1.14 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.545 0.791 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 111.21 -30.18 8.17 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.485 1.116 . . . . 0.0 111.024 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 24.3 p90 -133.61 154.78 50.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 0.788 . . . . 0.0 110.976 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 1.4 pp -122.99 170.16 13.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.283 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 62.1 p -122.19 160.99 24.02 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.572 1.17 . . . . 0.0 110.366 -179.925 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 3.5 pp -59.28 -39.04 81.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.155 . . . . 0.0 109.215 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -66.84 -46.51 74.86 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 110.35 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 42.5 tt0 -65.57 -38.72 90.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 110.251 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 62.2 t80 -64.99 -43.33 92.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 111.05 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -61.32 -51.56 68.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.242 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 23.5 mt-10 -60.39 -31.69 70.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 110.28 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 3.7 t80 -57.79 -46.02 85.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 0.0 110.989 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.07 -29.91 60.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.953 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 2.1 tp . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.959 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.302 -0.258 . . . . 0.0 110.302 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . 0.439 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -74.96 -51.29 14.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.406 ' C ' ' O ' ' A' ' 4' ' ' ALA . 1.6 mm? -40.05 -58.76 1.37 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.857 ' CE2' HG23 ' A' ' 17' ' ' VAL . 0.9 OUTLIER -44.21 -38.73 3.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 0.0 111.03 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.3 OUTLIER -73.52 -43.81 59.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.358 179.932 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 12.3 tt0 -50.94 -54.67 22.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.31 179.934 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -57.35 -29.25 32.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 0.0 109.315 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 22.9 t70 -83.46 49.63 1.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 109.256 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.616 HG23 ' H ' ' A' ' 12' ' ' ASN . 2.2 m -41.13 -61.69 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.363 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . 0.616 ' H ' HG23 ' A' ' 11' ' ' VAL . 0.1 OUTLIER -35.39 -47.42 0.43 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.29 179.956 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 91.27 104.32 1.35 Allowed Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.492 1.12 . . . . 0.0 111.009 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -154.02 -45.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 0.749 . . . . 0.0 109.31 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 107.26 27.76 5.18 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.46 1.1 . . . . 0.0 111.001 -179.939 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.616 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -149.38 161.83 41.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.446 0.733 . . . . 0.0 109.275 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.857 HG23 ' CE2' ' A' ' 6' ' ' PHE . 21.3 t -119.52 157.24 21.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 25.0 p -125.25 162.49 24.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.417 1.073 . . . . 0.0 110.035 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.434 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 21.2 p90 -50.9 -33.62 24.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.538 1.149 . . . . 0.0 111.021 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.434 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 10.9 tt0 -75.35 -46.88 30.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 110.325 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -68.61 -33.05 73.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 110.266 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 1.07 ' CG1' HD11 ' A' ' 38' ' ' LEU . 0.3 OUTLIER -70.5 -41.56 78.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.237 -179.956 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.455 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.1 OUTLIER -69.92 -29.97 67.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.087 . . . . 0.0 109.301 -179.938 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.455 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -75.59 -40.42 56.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 8.7 t80 -61.84 -52.32 64.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 110.958 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 7.8 p -63.48 -45.33 98.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.33 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.412 ' C ' ' N ' ' A' ' 29' ' ' LYS . 43.9 t -51.91 -47.63 64.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.098 . . . . 0.0 109.981 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 7.0 mttt -40.49 -31.74 0.16 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 109.332 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.412 ' N ' ' C ' ' A' ' 27' ' ' SER . 0.0 OUTLIER -75.13 -73.66 0.24 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.145 . . . . 0.0 109.267 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 1.3 mmt-85 -130.33 -168.32 1.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.258 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.08 51.35 1.22 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 1.014 HD11 HD11 ' A' ' 75' ' ' ILE . 0.6 OUTLIER -94.93 56.83 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.213 -179.924 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 51.0 mmtt 66.26 36.01 5.65 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.478 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 7.3 p30 -61.92 -29.36 70.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 109.311 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -52.27 -59.98 3.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.413 1.07 . . . . 0.0 110.308 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.407 ' O ' ' C ' ' A' ' 37' ' ' LEU . 29.7 tp60 -73.47 -58.83 3.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 110.344 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 36' ' ' GLN . 3.1 tt -39.25 -46.06 1.47 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 1.07 HD11 ' CG1' ' A' ' 22' ' ' VAL . 3.3 tm? -67.65 -57.46 6.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.446 1.091 . . . . 0.0 109.278 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 23.1 tm0? -39.77 -54.97 2.03 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.113 . . . . 0.0 110.295 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 tt -59.64 -59.41 5.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.606 HG22 ' N ' ' A' ' 42' ' ' PHE . 0.2 OUTLIER -39.78 -60.63 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.346 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . 0.606 ' N ' HG22 ' A' ' 41' ' ' ILE . 8.6 t80 -48.53 -60.64 2.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 110.982 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.36 -30.24 2.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.081 . . . . 0.0 109.292 -179.908 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.62 -50.15 16.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.485 1.115 . . . . 0.0 109.979 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 5.5 mm -69.34 -60.65 2.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.074 . . . . 0.0 109.306 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . 0.442 ' N ' ' O ' ' A' ' 42' ' ' PHE . 0.4 OUTLIER -73.4 92.88 1.88 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 0.0 109.251 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -109.06 -2.69 17.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -86.45 -10.54 53.99 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.441 1.088 . . . . 0.0 109.247 -179.912 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 69.96 52.16 20.41 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.563 1.164 . . . . 0.0 111.017 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -97.54 -37.63 9.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.405 0.709 . . . . 0.0 109.31 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 87.68 -22.07 19.18 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.423 1.077 . . . . 0.0 111.036 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . 0.485 ' O ' HG23 ' A' ' 53' ' ' ILE . 1.5 mt-10 -128.73 -174.23 3.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.477 0.751 . . . . 0.0 110.31 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.665 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.6 OUTLIER -153.34 179.57 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 109.299 179.979 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 33.0 p30 -123.25 -173.94 2.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 20.1 pt20 -61.9 -33.58 74.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.565 1.166 . . . . 0.0 110.303 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -65.73 -61.41 2.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.665 ' CD ' HG22 ' A' ' 53' ' ' ILE . 40.7 mt-10 -52.2 -38.4 57.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.125 . . . . 0.0 110.252 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 49.3 t80 -68.07 -44.93 75.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 111.032 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.94 -43.53 66.37 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.929 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.52 -31.57 62.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.594 1.184 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 23.6 t80 -58.58 -42.66 88.54 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.534 1.146 . . . . 0.0 110.978 -179.944 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 3.7 t80 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 110.98 179.994 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 13.5 mmtt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 1.014 HD11 HD11 ' A' ' 32' ' ' ILE . 80.9 mt -60.55 -29.66 45.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.456 1.097 . . . . 0.0 109.324 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -66.2 -57.35 10.68 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.483 1.115 . . . . 0.0 110.979 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.604 HD21 ' HE2' ' A' ' 129' ' ' PHE . 6.7 tt -60.72 -29.77 69.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 0.757 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.76 -42.07 70.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.383 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 2.2 t -63.73 -39.09 84.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 0.0 109.268 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.27 -56.5 10.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.749 ' CZ ' ' CE2' ' A' ' 129' ' ' PHE . 0.2 OUTLIER -50.4 -48.47 56.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 110.978 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.472 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -65.78 -36.18 82.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.554 1.159 . . . . 0.0 109.316 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.9 tt -60.77 -35.23 75.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.942 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . 0.536 ' HG2' ' CD2' ' A' ' 100' ' ' PHE . 0.0 OUTLIER -64.65 -54.18 35.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.992 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.9 t0 -57.83 93.05 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 8.5 p -84.44 -8.81 11.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -70.83 -30.58 67.05 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 0.0 109.388 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 77.63 87.73 0.39 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.484 1.115 . . . . 0.0 110.963 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -158.36 -48.99 0.06 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.533 0.784 . . . . 0.0 109.34 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 108.15 38.42 1.98 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.543 1.152 . . . . 0.0 111.002 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -149.48 170.35 18.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 0.771 . . . . 0.0 109.246 -179.921 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . 0.497 HD13 ' CD2' ' A' ' 81' ' ' TYR . 0.2 OUTLIER -151.96 158.06 42.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 109.326 -179.952 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . 0.43 HG22 ' CD2' ' A' ' 123' ' ' TYR . 6.5 p -120.47 172.33 7.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.45 1.094 . . . . 0.0 110.395 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . 0.416 ' O ' ' HB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -64.24 -37.31 87.02 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.74 -34.25 69.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.153 . . . . 0.0 110.249 -179.933 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -72.53 -56.23 5.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 110.225 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . 0.5 HG11 HG21 ' A' ' 113' ' ' VAL . 0.5 OUTLIER -53.7 -46.99 62.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . 0.919 ' OG1' ' HB2' ' A' ' 110' ' ' ALA . 2.6 t -69.63 -29.76 67.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.423 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.64 -48.99 75.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.157 . . . . 0.0 110.003 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . 0.536 ' CD2' ' HG2' ' A' ' 84' ' ' MET . 6.8 m-85 -75.4 -38.21 60.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.627 ' HD2' HG11 ' A' ' 109' ' ' VAL . 3.5 m-30 -66.29 -29.71 69.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 110.942 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 5.7 tttt -45.19 -39.7 6.5 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 4.2 mttm -49.34 -39.15 30.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.56 1.163 . . . . 0.0 109.345 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . 0.433 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.2 OUTLIER -65.82 -60.29 3.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.589 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 107' ' ' GLU . . . 133.47 -35.96 2.2 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.537 1.148 . . . . 0.0 110.943 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.823 ' O ' HG12 ' A' ' 109' ' ' VAL . 3.2 tp -64.56 77.97 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.469 0.747 . . . . 0.0 109.28 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.451 ' N ' ' O ' ' A' ' 105' ' ' GLY . 0.3 OUTLIER -67.01 -30.3 70.37 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 110.28 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . 0.438 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.4 OUTLIER -43.61 -38.37 2.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.314 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . 0.823 HG12 ' O ' ' A' ' 106' ' ' ILE . 14.9 p -46.17 -39.25 3.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.409 1.068 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.919 ' HB2' ' OG1' ' A' ' 98' ' ' THR . . . -59.05 -41.08 87.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.442 1.089 . . . . 0.0 109.242 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.438 ' N ' ' O ' ' A' ' 108' ' ' LYS . 2.7 tt0 -69.51 -31.88 70.4 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.522 1.139 . . . . 0.0 110.328 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.09 -36.14 66.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.298 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . 0.5 HG21 HG11 ' A' ' 97' ' ' VAL . 3.0 t -75.07 -31.92 25.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.557 1.16 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.2 -39.11 65.82 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.431 1.082 . . . . 0.0 111.037 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -75.31 -33.8 61.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . 0.426 ' HB1' ' CE2' ' A' ' 132' ' ' PHE . . . -61.44 -53.37 57.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -69.05 76.85 0.33 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -93.6 46.97 1.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.573 1.171 . . . . 0.0 109.282 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 6.8 m120 -106.9 -57.94 2.0 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.272 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 125.89 54.54 0.16 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.461 1.101 . . . . 0.0 111.037 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 8.8 p-10 -143.87 -49.11 0.29 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.56 0.8 . . . . 0.0 109.233 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 93.84 15.84 47.53 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.567 1.167 . . . . 0.0 110.983 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.436 ' C ' HG23 ' A' ' 124' ' ' ILE . 10.4 m-85 -128.72 168.48 15.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 0.784 . . . . 0.0 111.017 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . 0.436 HG23 ' C ' ' A' ' 123' ' ' TYR . 37.5 pt -152.95 176.86 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 3.1 p -132.44 -174.07 3.35 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 0.0 110.377 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 4.0 mp -74.92 -57.03 4.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 109.339 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 2.9 tm-20 -59.44 -47.32 85.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.394 179.918 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . 0.404 ' O ' ' HG3' ' A' ' 131' ' ' GLU . 30.2 tt0 -56.56 -39.85 74.15 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 110.289 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . 0.749 ' CE2' ' CZ ' ' A' ' 81' ' ' TYR . 38.8 t80 -71.15 -31.07 67.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.499 1.124 . . . . 0.0 111.003 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 10.0 tt -68.96 -60.2 2.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . 0.464 ' O ' ' N ' ' A' ' 134' ' ' LEU . 1.1 pp20? -51.79 -51.5 55.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.113 . . . . 0.0 110.245 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . 0.441 ' N ' ' OE1' ' A' ' 131' ' ' GLU . 0.2 OUTLIER -40.77 -36.75 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.996 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 16.2 t -53.45 -41.95 66.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.562 1.164 . . . . 0.0 110.059 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . 0.464 ' N ' ' O ' ' A' ' 131' ' ' GLU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.346 -0.242 . . . . 0.0 110.346 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -53.08 -54.05 41.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.38 179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.4 mp -42.24 -60.0 1.61 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.097 . . . . 0.0 109.303 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.926 ' CZ ' HG21 ' A' ' 17' ' ' VAL . 2.7 t80 -47.01 -32.42 3.92 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.512 1.133 . . . . 0.0 110.941 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -75.05 -52.29 11.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -46.19 -54.22 9.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.445 1.091 . . . . 0.0 110.237 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.486 HG12 ' CD2' ' A' ' 25' ' ' PHE . 1.7 mp -53.11 -35.13 22.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.436 1.085 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.9 t0 -72.31 60.33 0.44 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.274 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 79.1 t -45.49 -32.93 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.566 1.166 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.7 m120 -53.26 -58.15 8.08 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.12 46.05 2.29 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.545 1.153 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -109.74 -32.5 7.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 0.726 . . . . 0.0 109.349 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 92.05 35.96 6.52 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.545 1.153 . . . . 0.0 110.938 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -145.42 162.78 36.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 0.759 . . . . 0.0 109.32 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.926 HG21 ' CZ ' ' A' ' 6' ' ' PHE . 2.1 t -128.27 163.63 32.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . 0.492 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 9.2 p -132.83 162.98 30.11 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.465 1.103 . . . . 0.0 109.993 179.903 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.545 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 44.3 p90 -49.64 -41.71 43.19 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.598 1.186 . . . . 0.0 111.004 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.545 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 0.6 OUTLIER -73.36 -33.36 65.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 110.319 179.957 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -73.93 -48.42 30.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.26 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.931 HG22 HD11 ' A' ' 38' ' ' LEU . 14.9 p -58.01 -50.8 76.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.481 ' N ' HG13 ' A' ' 22' ' ' VAL . 16.3 ptpt -59.32 -44.72 92.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.143 . . . . 0.0 109.296 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.417 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -59.73 -38.01 80.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . 0.486 ' CD2' HG12 ' A' ' 9' ' ' ILE . 26.5 t80 -64.58 -59.32 4.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 111.009 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . 0.524 HG22 ' HG3' ' A' ' 30' ' ' ARG . 0.3 OUTLIER -56.11 -37.93 51.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.457 ' HB3' HG22 ' A' ' 32' ' ' ILE . 42.3 m -59.47 -31.32 69.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.522 1.139 . . . . 0.0 110.01 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -62.08 -30.01 70.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.157 . . . . 0.0 109.289 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.0 mttt -118.36 20.16 13.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 0.0 109.358 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.524 ' HG3' HG22 ' A' ' 26' ' ' VAL . 0.4 OUTLIER -147.97 -171.89 3.93 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.527 1.142 . . . . 0.0 110.302 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.574 ' O ' ' N ' ' A' ' 33' ' ' LYS . . . -97.27 107.03 19.46 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.503 ' O ' ' HB3' ' A' ' 33' ' ' LYS . 1.0 OUTLIER -33.61 92.85 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.329 179.958 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.574 ' N ' ' O ' ' A' ' 31' ' ' ALA . 0.0 OUTLIER 178.91 -33.55 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.335 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.455 ' N ' ' HG3' ' A' ' 33' ' ' LYS . 36.3 t30 -48.16 -28.34 2.9 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.558 1.161 . . . . 0.0 109.307 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.506 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 6.4 pt-20 -37.98 -32.7 0.07 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.548 1.155 . . . . 0.0 110.258 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 34' ' ' ASN . 2.3 tt0 -67.83 -61.25 1.96 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 110.294 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 5.1 mp -63.39 -59.04 5.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.545 1.153 . . . . 0.0 109.298 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.931 HD11 HG22 ' A' ' 22' ' ' VAL . 1.7 tt -43.04 -59.3 2.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.435 1.085 . . . . 0.0 109.326 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.515 ' N ' HD23 ' A' ' 38' ' ' LEU . 2.7 tt0 -45.67 -56.94 4.64 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.474 1.109 . . . . 0.0 110.261 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.15 -48.88 4.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.081 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 5.6 mt -65.19 -57.0 12.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.488 1.118 . . . . 0.0 109.26 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . . . . . . . . . 52.4 t80 -39.56 -59.02 1.18 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 111.018 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 43.1 mtpt -55.97 -50.76 69.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.564 1.165 . . . . 0.0 109.286 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 19.7 m -46.18 -47.66 17.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 109.991 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.453 ' O ' ' N ' ' A' ' 47' ' ' ALA . 18.2 mm -75.31 -59.04 3.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . 0.407 ' C ' ' O ' ' A' ' 45' ' ' ILE . 20.5 t0 -40.03 97.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.35 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -89.83 -18.37 26.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.5 t0 -74.68 -40.8 61.17 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.433 1.083 . . . . 0.0 109.285 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 82.45 15.89 72.65 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.502 1.126 . . . . 0.0 110.983 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . 0.436 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 8.1 p-10 -80.72 -12.13 59.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.55 0.794 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 78.51 -3.08 64.51 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.522 1.139 . . . . 0.0 110.999 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -124.9 170.28 11.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 0.773 . . . . 0.0 110.234 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.934 HG22 ' CD ' ' A' ' 57' ' ' GLU . 1.3 pp -152.31 -178.77 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 0.0 109.284 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -119.92 -175.26 2.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 31.6 mt-30 -56.66 -55.67 31.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -59.47 -59.63 5.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 109.33 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.934 ' CD ' HG22 ' A' ' 53' ' ' ILE . 1.7 tt0 -48.24 -35.81 12.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.135 . . . . 0.0 110.24 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.737 ' CG ' ' CZ ' ' A' ' 6' ' ' PHE . 28.1 t80 -73.14 -43.32 61.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 110.966 -179.945 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.74 -43.29 68.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.73 -50.04 47.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -53.48 -31.38 45.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.581 1.176 . . . . 0.0 111.053 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 27.8 t80 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.443 1.089 . . . . 0.0 110.98 179.986 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . 0.485 ' HE2' HD11 ' A' ' 130' ' ' LEU . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 21.8 mt -67.65 -48.09 77.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.555 1.16 . . . . 0.0 109.272 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -57.57 -55.51 30.08 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.539 1.149 . . . . 0.0 111.012 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.1 tp -51.75 -52.21 50.4 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.504 0.767 . . . . 0.0 109.353 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -51.97 -53.49 40.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.113 . . . . 0.0 109.355 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 9.5 t -48.34 -47.46 14.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.337 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . 0.413 ' O ' ' N ' ' A' ' 83' ' ' LEU . 1.0 OUTLIER -58.66 -54.61 45.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.349 179.96 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.774 ' CE2' ' CD2' ' A' ' 129' ' ' PHE . 0.3 OUTLIER -45.61 -45.84 14.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 111.022 179.904 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.501 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -71.2 -29.74 65.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 -179.981 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.413 ' N ' ' O ' ' A' ' 80' ' ' LEU . 2.7 tt -64.19 -35.91 82.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 109.301 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . 0.485 ' O ' HG23 ' A' ' 86' ' ' VAL . 0.0 OUTLIER -74.97 -39.37 61.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 111.052 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -69.18 93.16 0.59 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . 0.485 HG23 ' O ' ' A' ' 84' ' ' MET . 39.7 t -105.13 49.14 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 109.32 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -135.43 -46.85 0.69 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.22 -179.924 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 105.5 78.26 1.18 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.487 1.117 . . . . 0.0 110.992 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -147.21 -47.06 0.17 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 0.751 . . . . 0.0 109.265 -179.933 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 92.22 34.66 7.01 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.506 1.129 . . . . 0.0 111.007 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -152.11 179.25 8.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 0.748 . . . . 0.0 109.332 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . 0.52 ' CD1' ' N ' ' A' ' 92' ' ' LEU . 0.0 OUTLIER -159.98 165.6 31.68 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.483 1.115 . . . . 0.0 109.339 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 11.2 p -119.91 160.43 22.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.094 . . . . 0.0 110.391 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . 0.467 ' HG3' HG13 ' A' ' 113' ' ' VAL . 2.2 ttpp -54.33 -32.5 56.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -75.36 -33.24 61.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.112 . . . . 0.0 110.292 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 25.1 tt0 -68.77 -49.11 61.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 110.275 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . 0.483 ' HB ' HD23 ' A' ' 92' ' ' LEU . 0.5 OUTLIER -66.49 -44.24 90.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.577 1.173 . . . . 0.0 109.33 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . 0.423 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 1.8 m -58.49 -39.22 79.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.386 1.054 . . . . 0.0 110.419 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 62.9 p -69.06 -40.3 78.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.018 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 21.7 t80 -62.46 -46.27 89.27 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 1.125 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.575 ' CG ' HG11 ' A' ' 109' ' ' VAL . 18.0 m-85 -75.05 -29.56 60.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.085 . . . . 0.0 110.997 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . 0.4 ' O ' ' C ' ' A' ' 103' ' ' LYS . 1.1 ttpt -39.98 -31.91 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.248 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . 0.424 ' N ' ' C ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -40.02 -43.32 1.54 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 109.333 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . 0.496 ' HB3' HG23 ' A' ' 106' ' ' ILE . 0.0 OUTLIER -93.66 -30.62 14.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 109.625 179.942 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 84.96 25.01 42.53 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.463 1.102 . . . . 0.0 111.028 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.496 HG23 ' HB3' ' A' ' 104' ' ' HIS . 0.1 OUTLIER -77.03 67.42 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.504 0.767 . . . . 0.0 109.257 -179.934 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.627 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.1 OUTLIER -40.69 -29.67 0.1 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.146 . . . . 0.0 110.304 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . 0.409 ' N ' ' C ' ' A' ' 106' ' ' ILE . 4.0 tppt? -47.32 -55.94 7.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.284 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . 0.575 HG11 ' CG ' ' A' ' 101' ' ' PHE . 0.8 OUTLIER -51.69 -38.87 22.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.627 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -58.03 -41.22 82.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -69.39 -34.82 75.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.477 1.111 . . . . 0.0 110.254 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 14.3 mm100 -63.66 -50.02 70.94 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.504 1.127 . . . . 0.0 110.286 -179.91 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . 0.467 HG13 ' HG3' ' A' ' 94' ' ' LYS . 7.1 p -66.01 -35.37 74.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.477 1.111 . . . . 0.0 109.233 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 7.1 ttp -62.68 -40.73 98.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.569 1.168 . . . . 0.0 111.039 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 6.2 mmtt -75.34 -30.51 60.3 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 0.0 109.294 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -63.05 -43.55 98.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.297 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 9.0 t0 -93.93 81.84 4.2 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.446 1.091 . . . . 0.0 109.317 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -99.72 26.79 5.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -91.34 -53.82 4.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.342 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 131.25 -29.31 3.5 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.526 1.141 . . . . 0.0 110.959 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -46.95 -65.49 0.56 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 0.775 . . . . 0.0 109.326 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 106.82 26.42 5.82 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.499 1.124 . . . . 0.0 111.004 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.423 ' O ' ' CD1' ' A' ' 123' ' ' TYR . 0.2 OUTLIER -148.76 159.89 43.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 0.743 . . . . 0.0 110.974 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . 0.441 ' O ' HD13 ' A' ' 92' ' ' LEU . 91.1 mt -146.41 162.3 9.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 109.332 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . 0.439 ' N ' ' CG2' ' A' ' 124' ' ' ILE . 30.7 p -122.17 175.19 6.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 110.413 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 7.1 mp -67.15 -36.57 82.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 9.2 mm-40 -68.34 -47.19 68.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 64.9 tt0 -68.6 -34.71 76.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.165 . . . . 0.0 110.257 -179.902 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . 0.774 ' CD2' ' CE2' ' A' ' 81' ' ' TYR . 39.5 t80 -70.41 -33.77 71.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 111.041 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . 0.485 HD11 ' HE2' ' A' ' 74' ' ' LYS . 8.5 tt -74.55 -53.7 8.92 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.543 1.152 . . . . 0.0 109.275 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -61.56 -29.65 70.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 110.351 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 26.8 t80 -65.71 -29.69 70.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.147 . . . . 0.0 110.93 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -73.52 -29.78 62.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.967 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 1.4 mp . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.968 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 11.0 pt-20 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -68.59 -50.37 52.12 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.552 1.157 . . . . 0.0 109.26 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 8' ' ' GLU . 4.5 mm? -44.12 -57.87 3.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.85 ' CZ ' HG11 ' A' ' 17' ' ' VAL . 0.1 OUTLIER -39.74 -36.31 0.41 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 111.009 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.8 tmtt? -76.35 -46.23 28.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 109.26 -179.945 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . 0.438 ' N ' ' O ' ' A' ' 5' ' ' LEU . 11.9 tt0 -58.24 -60.81 3.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.304 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -45.22 -30.87 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.249 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.456 ' OD2' ' N ' ' A' ' 16' ' ' ALA . 1.0 OUTLIER -76.26 75.81 3.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.372 179.973 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 68.2 t -63.93 -35.24 72.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 13.5 m120 -46.63 -43.92 17.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 90.84 43.34 4.81 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.464 1.102 . . . . 0.0 110.957 179.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -115.04 -41.82 3.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 0.75 . . . . 0.0 109.332 179.95 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 91.96 36.31 6.42 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.507 1.129 . . . . 0.0 111.012 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.456 ' N ' ' OD2' ' A' ' 10' ' ' ASP . . . -136.82 157.15 47.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 0.765 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' VAL . . . . . 0.85 HG11 ' CZ ' ' A' ' 6' ' ' PHE . 29.7 m -127.59 -170.61 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' SER . . . . . 0.748 ' O ' HG23 ' A' ' 22' ' ' VAL . 18.7 p -157.29 168.3 27.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 109.991 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' TYR . . . . . 0.59 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 51.3 p90 -47.64 -45.93 28.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.951 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' GLU . . . . . 0.59 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 1.6 tt0 -72.28 -43.27 64.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.492 1.12 . . . . 0.0 110.305 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -63.43 -30.05 71.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 110.324 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.777 HG12 HD11 ' A' ' 38' ' ' LEU . 73.1 t -72.98 -60.47 2.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 109.269 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.629 ' HB3' HD22 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -56.85 -29.69 63.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.287 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.411 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -70.41 -45.16 66.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.341 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 24.1 t80 -57.7 -55.73 31.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.953 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 9.7 p -64.5 -31.49 53.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.347 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' SER . . . . . 0.44 ' C ' ' N ' ' A' ' 29' ' ' LYS . 0.2 OUTLIER -45.45 -42.08 10.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.954 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 27' ' ' SER . 5.4 tmtt? -40.33 -29.9 0.09 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.558 1.161 . . . . 0.0 109.294 -179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 27' ' ' SER . 5.5 tttp -81.08 -80.34 0.15 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.403 ' HG2' ' C ' ' A' ' 29' ' ' LYS . 9.8 mmt180 -141.96 -171.55 3.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.36 53.15 1.19 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . 0.787 ' O ' HG23 ' A' ' 32' ' ' ILE . 0.1 OUTLIER -87.84 61.39 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.441 1.088 . . . . 0.0 109.329 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.6 mmtt 60.11 35.65 21.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.303 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' ASN . . . . . 0.451 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 2.2 t-20 -75.13 -28.59 60.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 109.325 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.4 ' O ' ' HB2' ' A' ' 39' ' ' GLN . 5.0 tt0 -61.66 -56.1 23.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 110.272 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 28.4 tt0 -51.91 -61.9 1.97 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.18 -60.6 3.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.253 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.777 HD11 HG12 ' A' ' 22' ' ' VAL . 1.1 tt -46.65 -30.13 2.19 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.392 1.058 . . . . 0.0 109.306 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' GLN . . . . . 0.4 ' HB2' ' O ' ' A' ' 35' ' ' GLU . 0.5 OUTLIER -67.27 -52.07 45.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 110.218 -179.952 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.68 -54.97 30.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.584 1.177 . . . . 0.0 109.301 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.529 HG23 ' N ' ' A' ' 42' ' ' PHE . 8.3 tp -58.61 -58.5 6.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' PHE . . . . . 0.584 ' CE2' ' N ' ' A' ' 19' ' ' TYR . 31.3 t80 -41.39 -61.04 1.12 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.503 1.127 . . . . 0.0 111.02 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 4.1 tttt -47.43 -57.32 5.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.416 1.073 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -44.12 -39.04 4.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 110.004 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.678 HG21 ' HB2' ' A' ' 61' ' ' PHE . 36.5 mm -75.21 -56.04 9.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 0.0 109.352 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -104.73 98.47 8.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.588 1.18 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -127.6 10.51 6.65 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.446 1.091 . . . . 0.0 109.35 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -89.49 35.65 0.82 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.514 1.134 . . . . 0.0 109.274 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 48.44 35.51 15.57 Favored Glycine 0 CA--C 1.528 0.895 0 O-C-N 124.547 1.155 . . . . 0.0 111.063 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -86.77 -47.93 8.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.398 0.705 . . . . 0.0 109.297 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 86.71 -24.21 9.1 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.428 1.08 . . . . 0.0 110.991 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -126.82 178.0 6.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.573 0.808 . . . . 0.0 110.294 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' ILE . . . . . 0.531 ' CD1' HG23 ' A' ' 17' ' ' VAL . 0.3 OUTLIER -146.79 174.83 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 179.953 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.6 p30 -119.65 -174.75 2.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 11.2 mt-30 -58.26 -58.32 9.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 110.308 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -53.58 -59.75 4.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.289 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -49.23 -38.84 27.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 1.157 . . . . 0.0 110.309 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.798 ' CD2' ' CE2' ' A' ' 6' ' ' PHE . 4.6 t80 -70.34 -44.64 67.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 110.999 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.35 -45.37 65.68 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.447 1.092 . . . . 0.0 109.254 -179.9 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.3 mmtt -69.35 -52.08 30.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.302 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 61' ' ' PHE . . . . . 0.678 ' HB2' HG21 ' A' ' 45' ' ' ILE . 0.1 OUTLIER -46.74 -41.28 14.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.115 . . . . 0.0 111.028 179.923 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 62' ' ' TYR . . . . . 0.412 ' N ' ' CD1' ' A' ' 61' ' ' PHE . 2.5 t80 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.527 1.142 . . . . 0.0 111.002 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 20.8 pttt . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 75' ' ' ILE . . . . . 0.884 ' O ' HG23 ' A' ' 79' ' ' VAL . 0.0 OUTLIER -57.0 -29.82 32.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.362 179.913 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -62.28 -58.57 11.99 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.3 tp -60.21 -52.64 64.45 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.535 0.785 . . . . 0.0 109.267 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -44.3 -57.0 3.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.357 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 79' ' ' VAL . . . . . 0.884 HG23 ' O ' ' A' ' 75' ' ' ILE . 79.0 t -50.5 -59.94 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.345 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -41.89 -60.07 1.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.272 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 81' ' ' TYR . . . . . 0.692 ' CE2' ' CD2' ' A' ' 129' ' ' PHE . 0.5 OUTLIER -46.88 -41.56 15.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 110.998 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.444 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.4 OUTLIER -64.92 -46.18 82.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 0.0 109.294 -179.981 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 30.9 mt -53.78 -55.91 22.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 109.296 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 14.1 mtm -44.74 -55.73 5.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.418 1.074 . . . . 0.0 110.983 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -76.88 95.69 4.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 14.1 p -97.15 -21.01 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.225 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -58.53 -49.45 77.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 104.79 67.88 0.72 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.467 1.104 . . . . 0.0 111.005 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -117.42 -44.59 2.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 0.764 . . . . 0.0 109.269 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 102.41 -36.67 4.12 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.553 1.158 . . . . 0.0 110.98 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 3.6 pttp -119.82 153.78 35.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 0.782 . . . . 0.0 109.307 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 92' ' ' LEU . . . . . 0.779 HD11 HD11 ' A' ' 124' ' ' ILE . 4.0 pp -134.63 173.28 11.84 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.529 1.143 . . . . 0.0 109.308 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 93' ' ' THR . . . . . 0.607 HG22 ' CE2' ' A' ' 123' ' ' TYR . 5.5 p -119.65 166.37 13.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.148 . . . . 0.0 110.432 179.918 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.97 -34.95 66.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 -179.924 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -71.9 -38.75 69.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.275 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 19.7 tt0 -59.82 -55.8 29.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 0.0 110.344 179.92 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 97' ' ' VAL . . . . . 0.467 ' HB ' HD13 ' A' ' 92' ' ' LEU . 0.3 OUTLIER -63.82 -36.17 75.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.26 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.5 m -52.18 -56.77 12.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.387 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.1 -53.83 39.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 110.041 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -42.56 -46.94 5.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 111.023 179.903 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 101' ' ' PHE . . . . . 0.43 ' CE2' HG22 ' A' ' 97' ' ' VAL . 1.8 m-85 -75.08 -38.51 61.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 111.021 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -48.81 -47.35 42.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.329 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.28 -30.88 1.36 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 1.145 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -91.12 -50.56 5.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.572 1.17 . . . . 0.0 109.597 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 129.45 -13.11 5.94 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.48 1.112 . . . . 0.0 110.911 179.916 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 106' ' ' ILE . . . . . 0.781 HG23 ' O ' ' A' ' 106' ' ' ILE . 1.2 tt -80.46 67.52 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.571 0.806 . . . . 0.0 109.281 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 107' ' ' GLU . . . . . 0.76 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 9.1 pt-20 -75.77 -28.01 58.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.322 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . 0.411 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.6 OUTLIER -41.51 -61.14 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 109.248 -179.925 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 109' ' ' VAL . . . . . 0.575 HG12 ' O ' ' A' ' 106' ' ' ILE . 2.6 p -45.22 -36.86 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.289 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 110' ' ' ALA . . . . . 0.76 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -57.39 -45.22 84.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.411 ' N ' ' O ' ' A' ' 108' ' ' LYS . 0.1 OUTLIER -73.02 -38.05 66.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.563 1.165 . . . . 0.0 110.375 179.94 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 17.2 tt0 -56.35 -49.82 73.3 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 110.339 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 113' ' ' VAL . . . . . 0.46 ' O ' ' HB3' ' A' ' 116' ' ' ALA . 14.1 p -67.37 -45.19 86.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -45.13 -51.09 10.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 -179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 4.1 tttm -75.34 -30.65 60.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.277 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . 0.46 ' HB3' ' O ' ' A' ' 113' ' ' VAL . . . -54.6 -56.11 22.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.358 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 117' ' ' ASP . . . . . 0.48 ' HA ' ' CZ ' ' A' ' 132' ' ' PHE . 13.1 t70 -63.92 -75.42 0.08 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.399 1.062 . . . . 0.0 109.26 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 118' ' ' ALA . . . . . 0.412 ' C ' ' O ' ' A' ' 117' ' ' ASP . . . 39.81 50.58 2.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.318 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -113.45 25.46 11.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 65.15 34.89 90.88 Favored Glycine 0 CA--C 1.531 1.077 0 O-C-N 124.492 1.12 . . . . 0.0 110.95 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 5.8 t0 -140.35 -58.93 0.53 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 0.811 . . . . 0.0 109.281 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 82.74 23.04 56.99 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.526 1.141 . . . . 0.0 110.942 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 123' ' ' TYR . . . . . 0.607 ' CE2' HG22 ' A' ' 93' ' ' THR . 6.8 m-85 -122.31 157.4 31.84 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.547 0.792 . . . . 0.0 111.019 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 124' ' ' ILE . . . . . 0.779 HD11 HD11 ' A' ' 92' ' ' LEU . 12.5 pt -138.02 164.56 27.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.551 1.157 . . . . 0.0 109.343 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 125' ' ' THR . . . . . 0.443 ' O ' ' CB ' ' A' ' 129' ' ' PHE . 8.3 p -142.87 -159.98 1.04 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.47 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 28.2 mt -75.1 -57.64 3.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 2.5 mp0 -70.57 -48.55 54.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 0.0 110.272 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . 0.447 ' O ' ' CD1' ' A' ' 132' ' ' PHE . 9.2 tt0 -51.52 -42.18 61.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.576 1.172 . . . . 0.0 110.345 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 129' ' ' PHE . . . . . 0.692 ' CD2' ' CE2' ' A' ' 81' ' ' TYR . 19.2 t80 -72.46 -50.12 28.45 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.48 1.113 . . . . 0.0 111.022 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -49.27 -58.22 5.43 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 109.229 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 37.8 mt-10 -59.5 -43.86 93.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.532 1.145 . . . . 0.0 110.285 -179.92 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 132' ' ' PHE . . . . . 0.48 ' CZ ' ' HA ' ' A' ' 117' ' ' ASP . 0.8 OUTLIER -50.1 -48.65 53.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 111.002 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 44.7 m -44.22 -45.96 8.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.024 179.949 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.3 mtt . . . . . 0 N--CA 1.452 -0.344 0 CA-C-O 120.521 0.201 . . . . 0.0 111.043 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -67.85 -57.84 5.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.279 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.5 tm-20 -48.93 -34.19 12.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 110.298 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.43 -45.09 94.88 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.349 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 52.4 mt -70.03 -56.54 6.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.325 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.696 ' CD1' ' CG ' ' A' ' 58' ' ' PHE . 87.0 t80 -44.2 -41.8 6.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 111.061 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.5 tptt -72.79 -42.71 63.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.273 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 10.1 tt0 -50.55 -55.04 17.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 110.314 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.763 HD13 ' CD2' ' A' ' 25' ' ' PHE . 0.7 OUTLIER -57.82 -34.18 47.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.093 . . . . 0.0 109.23 -179.917 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 41.9 t0 -76.35 61.16 1.64 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.309 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 84.4 t -49.9 -30.56 6.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 8.4 m120 -56.13 -50.13 71.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 86.34 49.68 4.1 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.514 1.134 . . . . 0.0 110.963 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 3.1 p-10 -106.19 -20.88 13.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 0.768 . . . . 0.0 109.276 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 91.06 -0.95 76.72 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.594 1.184 . . . . 0.0 110.976 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -123.02 156.97 33.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 0.79 . . . . 0.0 109.34 179.912 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.628 HG22 ' H ' ' A' ' 18' ' ' SER . 1.2 p -119.86 -173.74 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.265 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . 0.628 ' H ' HG22 ' A' ' 17' ' ' VAL . 28.1 p -141.58 -174.95 4.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.026 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.421 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 44.0 p90 -74.1 -37.18 64.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.591 1.182 . . . . 0.0 110.981 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.449 ' HG3' ' N ' ' A' ' 21' ' ' GLU . 11.8 pt-20 -73.64 -40.21 63.92 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.446 1.091 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.449 ' N ' ' HG3' ' A' ' 20' ' ' GLU . 15.4 mt-10 -63.5 -45.91 88.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.307 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 1.006 ' CG1' HD21 ' A' ' 38' ' ' LEU . 0.3 OUTLIER -62.31 -49.32 84.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 179.941 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.867 ' HG3' HD22 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -51.14 -43.92 61.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -61.49 -51.12 69.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.294 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.763 ' CD2' HD13 ' A' ' 9' ' ' ILE . 1.5 t80 -50.84 -52.71 38.74 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . 0.613 HG21 HD13 ' A' ' 38' ' ' LEU . 30.4 m -63.03 -40.27 88.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 6.2 t -55.35 -42.88 74.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.996 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -45.57 -29.89 1.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.73 -75.54 0.23 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 19.1 mmm180 -142.59 -170.89 3.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.286 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -143.07 54.97 1.37 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.311 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.574 ' O ' HG23 ' A' ' 32' ' ' ILE . 8.1 tp -97.78 51.48 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.461 1.101 . . . . 0.0 109.279 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.47 45.21 0.14 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.507 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 7.5 p-10 -73.43 -29.36 62.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.0 pt-20 -59.29 -48.22 82.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.445 1.091 . . . . 0.0 110.281 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 47.2 tt0 -73.65 -60.76 2.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 110.291 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 2.4 mm? -45.02 -52.82 8.48 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 1.006 HD21 ' CG1' ' A' ' 22' ' ' VAL . 0.7 OUTLIER -56.3 -60.23 3.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 -179.961 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -38.87 -37.51 0.35 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 0.0 110.251 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.91 -55.2 11.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 0.0 109.263 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 17.8 mt -56.58 -60.85 1.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 109.357 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.405 ' CE2' HG12 ' A' ' 53' ' ' ILE . 29.5 t80 -43.76 -56.66 3.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 111.009 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 6.8 mttp -47.21 -51.43 18.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.587 1.18 . . . . 0.0 109.341 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.44 -29.95 70.27 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.945 -179.913 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 3.9 mm -74.29 -60.1 2.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 109.259 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -57.42 93.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.256 -179.937 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -72.98 -41.56 64.24 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -79.82 -36.35 37.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.258 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 84.22 42.84 7.32 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.468 1.105 . . . . 0.0 110.974 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 6.4 p-10 -79.68 -6.26 56.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 0.756 . . . . 0.0 109.343 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 84.44 -12.69 54.76 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.417 1.073 . . . . 0.0 110.97 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.7 mt-10 -125.06 176.54 6.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 0.781 . . . . 0.0 110.301 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.768 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -148.74 -177.57 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.569 1.168 . . . . 0.0 109.314 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.4 p30 -125.12 -177.58 3.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.536 ' HA ' ' CE2' ' A' ' 6' ' ' PHE . 15.8 pt20 -58.66 -48.16 82.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 110.291 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -51.67 -60.15 3.49 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.441 1.088 . . . . 0.0 109.345 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.768 ' CD ' HG22 ' A' ' 53' ' ' ILE . 41.9 mt-10 -52.07 -41.65 62.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 110.27 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.696 ' CG ' ' CD1' ' A' ' 6' ' ' PHE . 84.4 t80 -66.92 -37.6 84.63 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.606 1.191 . . . . 0.0 110.961 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.81 -45.93 90.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.0 -29.98 61.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.575 1.172 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 5.8 t80 -62.56 -38.81 91.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 110.974 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 9.9 t80 -44.07 -39.13 4.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.568 1.168 . . . . 0.0 110.993 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 113.73 97.57 2.25 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.506 1.129 . . . . 0.0 111.047 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -146.11 27.17 1.18 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.437 0.728 . . . . 0.0 109.981 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 1.1 pp -108.63 -27.83 2.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.461 ' CG ' ' O ' ' A' ' 66' ' ' GLN . 4.9 tt0 -167.36 51.82 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 110.226 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -46.75 93.09 0.01 OUTLIER Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.449 1.093 . . . . 0.0 110.983 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . 0.436 ' N ' ' O ' ' A' ' 66' ' ' GLN . 1.3 mt-30 -151.76 149.89 29.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 0.769 . . . . 0.0 110.31 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -179.65 -53.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 1.163 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 1.2 mp -82.15 -52.72 6.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 0.0 109.325 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 29.5 m -47.07 -43.14 19.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.579 1.174 . . . . 0.0 110.073 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -52.13 -38.27 56.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 0.0 109.307 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.18 -29.88 60.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.123 . . . . 0.0 109.357 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 66.3 mttt -67.92 -30.05 69.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.575 1.172 . . . . 0.0 109.313 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 25.8 mm -59.0 -51.04 77.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -48.53 -59.77 6.33 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.533 1.145 . . . . 0.0 111.016 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.481 HD21 ' CE2' ' A' ' 129' ' ' PHE . 10.3 tt -53.14 -53.27 52.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 0.747 . . . . 0.0 109.277 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 2.2 mtpm? -43.96 -59.67 2.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 79.1 t -46.06 -57.58 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.616 1.197 . . . . 0.0 109.359 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -45.93 -58.2 3.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.486 ' CD2' ' CD2' ' A' ' 129' ' ' PHE . 16.5 t80 -49.46 -33.47 14.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 111.036 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.44 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -75.09 -35.9 61.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.413 ' O ' HG13 ' A' ' 86' ' ' VAL . 1.7 tp -62.79 -46.03 89.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 7.5 mtt -54.13 -49.25 69.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 110.974 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -74.5 95.84 2.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.529 1.143 . . . . 0.0 109.327 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.413 HG13 ' O ' ' A' ' 83' ' ' LEU . 0.9 OUTLIER -104.89 31.22 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.438 1.086 . . . . 0.0 109.331 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -105.25 -46.2 4.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.414 1.071 . . . . 0.0 109.332 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 105.2 67.04 0.69 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.43 1.081 . . . . 0.0 111.024 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -140.82 -49.09 0.43 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 0.766 . . . . 0.0 109.255 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 97.06 28.88 8.35 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.498 1.124 . . . . 0.0 110.98 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -149.59 150.85 32.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 0.736 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . 0.55 HD23 ' OE1' ' A' ' 96' ' ' GLU . 0.2 OUTLIER -133.03 164.56 26.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.266 179.904 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . 0.486 HG22 ' CD2' ' A' ' 123' ' ' TYR . 14.4 p -119.96 166.99 12.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.47 1.106 . . . . 0.0 110.31 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . 0.439 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -65.52 -37.39 86.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.115 . . . . 0.0 109.312 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.43 -43.73 63.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.13 . . . . 0.0 110.247 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.55 ' OE1' HD23 ' A' ' 92' ' ' LEU . 23.9 tt0 -64.62 -53.9 40.3 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.457 1.098 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -58.63 -40.06 78.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . 0.439 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 15.7 m -67.1 -30.75 70.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.409 1.068 . . . . 0.0 110.398 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -72.34 -37.11 68.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.957 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -75.25 -41.17 58.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.103 . . . . 0.0 110.959 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.604 ' CD2' HG11 ' A' ' 109' ' ' VAL . 1.9 m-85 -73.28 -30.03 63.13 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 111.039 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 1.5 tptp -45.1 -37.57 4.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 109.361 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -50.61 -39.16 49.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . 0.422 ' N ' ' O ' ' A' ' 101' ' ' PHE . 1.9 t-80 -78.91 -48.27 14.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 0.0 109.671 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 103.0 15.42 24.02 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.516 1.135 . . . . 0.0 110.966 179.926 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.506 ' O ' HG12 ' A' ' 109' ' ' VAL . 9.4 tp -85.84 58.16 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.53 0.783 . . . . 0.0 109.274 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.625 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.2 OUTLIER -42.39 -32.69 0.55 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.579 1.174 . . . . 0.0 110.304 179.982 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.406 ' O ' ' N ' ' A' ' 111' ' ' GLU . 4.1 tptm -45.99 -52.93 10.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.577 1.173 . . . . 0.0 109.302 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.604 HG11 ' CD2' ' A' ' 101' ' ' PHE . 2.4 p -48.42 -35.28 5.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.539 1.15 . . . . 0.0 109.288 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.625 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -64.46 -39.44 93.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.328 179.912 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 108' ' ' LYS . 4.1 tt0 -71.47 -39.54 70.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.131 . . . . 0.0 110.275 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -67.41 -37.17 82.64 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 4.9 t -70.76 -39.48 75.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -64.62 -39.57 93.93 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.499 1.124 . . . . 0.0 110.991 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 15.5 mttt -75.17 -30.89 60.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -62.66 -42.09 99.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.42 1.075 . . . . 0.0 109.308 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . 0.517 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 0.2 OUTLIER -41.08 -67.12 0.27 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.559 1.162 . . . . 0.0 109.309 -179.955 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . 0.517 ' HB3' ' O ' ' A' ' 117' ' ' ASP . . . 72.43 -60.27 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.325 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 12.5 m120 -42.25 -50.81 4.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.253 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 95.28 57.9 1.18 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.408 1.068 . . . . 0.0 111.032 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . 0.436 ' OD2' ' N ' ' A' ' 123' ' ' TYR . 2.8 p-10 -121.9 -47.95 2.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 0.8 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 112.22 14.99 10.17 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.496 1.123 . . . . 0.0 110.984 179.93 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.486 ' CD2' HG22 ' A' ' 93' ' ' THR . 55.4 m-85 -138.54 166.2 24.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 0.739 . . . . 0.0 111.019 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . 0.406 HG23 ' O ' ' A' ' 123' ' ' TYR . 25.1 pt -151.0 171.39 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.327 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 9.8 p -133.56 176.78 8.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.433 1.083 . . . . 0.0 110.4 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . 0.422 HD12 ' N ' ' A' ' 127' ' ' GLU . 4.1 pp -73.18 -42.88 62.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 109.283 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . 0.422 ' N ' HD12 ' A' ' 126' ' ' LEU . 8.5 pt-20 -63.46 -33.12 74.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.309 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 47.1 tt0 -74.27 -36.62 63.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.289 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . 0.486 ' CD2' ' CD2' ' A' ' 81' ' ' TYR . 0.7 OUTLIER -67.58 -37.85 83.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.117 . . . . 0.0 110.997 179.962 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . 0.783 HD13 ' C ' ' A' ' 130' ' ' LEU . 0.8 OUTLIER -71.66 -56.89 4.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . 0.606 ' N ' HD13 ' A' ' 130' ' ' LEU . 15.0 mm-40 -51.54 -38.07 52.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.616 1.197 . . . . 0.0 110.306 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 30.4 t80 -68.56 -31.14 70.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.428 1.08 . . . . 0.0 110.964 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 42.6 p -72.2 -29.91 64.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 110.054 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . 0.665 ' O ' HD23 ' A' ' 134' ' ' LEU . 6.9 tt . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.152 . . . . 0.0 109.339 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.1 ptt? . . . . . 0 N--CA 1.452 -0.352 0 CA-C-O 120.492 0.187 . . . . 0.0 111.05 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.9 -59.97 2.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.422 ' C ' ' N ' ' A' ' 5' ' ' LEU . 10.1 pt-20 -74.93 -35.81 62.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.313 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.408 ' N ' ' HG3' ' A' ' 3' ' ' GLU . . . -40.3 -30.39 0.1 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.548 1.155 . . . . 0.0 109.312 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.422 ' N ' ' C ' ' A' ' 3' ' ' GLU . 0.4 OUTLIER -44.66 -59.27 2.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.1 . . . . 0.0 109.262 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.806 ' CE2' HG23 ' A' ' 17' ' ' VAL . 0.9 OUTLIER -50.99 -32.73 22.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 111.044 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.44 -39.07 68.11 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.466 1.104 . . . . 0.0 109.329 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -61.7 -55.02 34.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 110.291 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.519 HG22 ' O ' ' A' ' 6' ' ' PHE . 1.5 tp -48.39 -31.24 3.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 46.2 t0 -78.32 72.74 4.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.336 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 68.8 t -48.55 -37.07 7.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.441 1.088 . . . . 0.0 109.32 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 8.1 m120 -57.59 -57.05 14.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.344 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 97.24 45.34 2.59 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.532 1.145 . . . . 0.0 111.003 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.669 ' OD2' ' HB3' ' A' ' 16' ' ' ALA . 3.5 p-10 -107.96 -29.12 9.19 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.512 0.772 . . . . 0.0 109.356 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 98.34 39.46 3.71 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.489 1.118 . . . . 0.0 111.03 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.669 ' HB3' ' OD2' ' A' ' 14' ' ' ASP . . . -143.55 163.22 33.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.528 0.781 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.806 HG23 ' CE2' ' A' ' 6' ' ' PHE . 37.4 t -123.42 164.91 20.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 109.325 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . 0.475 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 9.7 p -141.61 176.55 8.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.983 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.529 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 24.9 p90 -61.22 -41.13 96.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.138 . . . . 0.0 110.97 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.529 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 3.1 tt0 -75.55 -33.46 60.67 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.49 1.119 . . . . 0.0 110.308 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -74.69 -45.41 44.58 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.504 1.128 . . . . 0.0 110.317 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.837 HG22 HD11 ' A' ' 38' ' ' LEU . 9.9 p -62.2 -46.69 95.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.343 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.426 ' N ' HG13 ' A' ' 22' ' ' VAL . 0.0 OUTLIER -65.74 -36.85 84.75 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.436 1.085 . . . . 0.0 109.245 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -68.08 -33.06 73.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.245 -179.899 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.403 ' CD2' HD13 ' A' ' 9' ' ' ILE . 26.1 t80 -67.21 -60.28 2.74 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 111.057 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . 0.652 HG12 ' O ' ' A' ' 22' ' ' VAL . 2.1 p -57.65 -40.38 75.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.089 . . . . 0.0 109.244 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 43.5 t -40.86 -37.36 0.77 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.458 1.098 . . . . 0.0 110.019 -179.895 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.1 tttp -40.76 -36.96 0.68 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.263 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.04 -81.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.4 mmt180 -134.95 -168.33 2.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.442 1.089 . . . . 0.0 110.288 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.84 57.49 1.22 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 1.161 . . . . 0.0 109.27 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 4.7 pt -92.55 55.9 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.559 1.162 . . . . 0.0 109.364 179.94 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 6.0 mptt 58.34 36.64 25.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.309 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.403 ' C ' ' N ' ' A' ' 36' ' ' GLN . 2.4 p-10 -59.67 -55.89 28.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.36 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.494 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 1.4 pm0 -39.47 -31.9 0.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 110.287 179.919 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.403 ' N ' ' C ' ' A' ' 34' ' ' ASN . 21.3 tt0 -64.29 -61.59 2.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 110.279 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.415 ' O ' ' N ' ' A' ' 40' ' ' LEU . 0.9 OUTLIER -67.85 -58.74 4.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.356 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.837 HD11 HG22 ' A' ' 22' ' ' VAL . 0.3 OUTLIER -40.29 -51.05 2.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.294 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.505 ' N ' HD23 ' A' ' 38' ' ' LEU . 2.1 tt0 -60.64 -44.14 96.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 110.33 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.781 HD22 ' HG2' ' A' ' 68' ' ' GLN . 0.0 OUTLIER -47.8 -52.28 19.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.451 ' CD1' ' HB3' ' A' ' 64' ' ' SER . 0.2 OUTLIER -72.71 -34.42 47.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . . . . . . . . . 21.1 t80 -53.61 -49.78 67.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.423 1.077 . . . . 0.0 110.962 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.49 -44.4 57.94 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 1.147 . . . . 0.0 109.376 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 1.4 t -46.57 -56.02 6.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 0.0 110.006 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -64.13 -41.38 92.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -53.34 103.2 0.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.336 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -87.93 -30.28 20.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 109.225 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . 0.427 ' OD1' ' N ' ' A' ' 49' ' ' GLY . 1.0 OUTLIER -87.22 -45.72 10.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.343 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . 0.427 ' N ' ' OD1' ' A' ' 48' ' ' ASP . . . 99.19 26.76 8.6 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.525 1.14 . . . . 0.0 111.007 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 8.6 p30 -75.37 -3.09 31.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.5 0.765 . . . . 0.0 109.317 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 52.52 21.67 9.53 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.497 1.123 . . . . 0.0 111.065 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 18.6 mt-10 -140.49 169.85 16.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 0.769 . . . . 0.0 110.296 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.915 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -148.28 -175.09 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.31 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . 0.423 ' OD1' ' N ' ' A' ' 55' ' ' GLN . 0.1 OUTLIER -131.96 -174.75 3.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.423 ' N ' ' OD1' ' A' ' 54' ' ' ASP . 53.0 mt-30 -54.51 -54.3 42.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.331 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 26.0 m120 -62.87 -58.75 6.3 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.33 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.915 ' CD ' HG22 ' A' ' 53' ' ' ILE . 0.7 OUTLIER -49.49 -32.53 12.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 110.283 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 10.2 t80 -74.96 -40.38 60.79 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.43 1.081 . . . . 0.0 110.976 -179.939 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.2 -43.19 92.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 0.0 109.248 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 2.6 mtpt -70.94 -59.88 2.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 8.5 t80 -41.33 -40.09 1.59 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.979 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . 0.773 ' O ' HG23 ' A' ' 65' ' ' ILE . 13.1 t80 -49.96 -57.05 8.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.945 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . 0.425 ' O ' ' N ' ' A' ' 65' ' ' ILE . . . -46.38 -37.89 8.68 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.52 1.137 . . . . 0.0 110.942 -179.941 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . 0.451 ' HB3' ' CD1' ' A' ' 41' ' ' ILE . 19.5 m -68.81 64.68 0.12 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.438 0.728 . . . . 0.0 109.972 -179.936 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.773 HG23 ' O ' ' A' ' 62' ' ' TYR . 1.1 pt -91.23 39.06 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -94.39 -179.29 4.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.417 1.073 . . . . 0.0 110.272 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -153.75 146.44 14.72 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.517 1.136 . . . . 0.0 110.978 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . 0.781 ' HG2' HD22 ' A' ' 40' ' ' LEU . 3.5 pt20 -154.16 -168.82 3.06 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 0.761 . . . . 0.0 110.285 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 42.5 t0 -115.18 154.23 29.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.406 1.067 . . . . 0.0 109.28 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -114.83 76.42 0.99 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.444 ' O ' ' N ' ' A' ' 74' ' ' LYS . 59.0 p -73.52 -31.72 63.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 110.037 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -46.56 -29.81 1.97 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -73.51 -42.11 62.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.288 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 71' ' ' SER . 9.5 mtpt -65.54 -57.04 9.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.093 . . . . 0.0 109.266 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.577 ' O ' HG23 ' A' ' 79' ' ' VAL . 0.9 OUTLIER -63.31 -29.73 47.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.907 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -69.54 -58.15 6.72 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.515 1.134 . . . . 0.0 110.961 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.6 tp -58.18 -29.86 65.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 0.776 . . . . 0.0 109.343 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 1.5 tttt -71.97 -46.55 56.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . 0.577 HG23 ' O ' ' A' ' 75' ' ' ILE . 7.7 t -55.76 -50.48 67.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.567 1.167 . . . . 0.0 109.275 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -57.64 -53.44 58.15 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -49.99 -35.2 23.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 110.95 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.439 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 4.4 tmtt? -72.57 -38.42 67.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.0 tt -65.46 -38.38 89.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . 0.4 ' HB3' ' CZ ' ' A' ' 100' ' ' PHE . 1.2 mmt -59.66 -52.95 63.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 0.0 110.978 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.1 t0 -65.53 94.7 0.19 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 1.17 . . . . 0.0 109.349 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 10.4 p -91.8 -5.61 10.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.442 1.089 . . . . 0.0 109.281 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -71.76 -28.69 63.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 77.64 75.96 0.91 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.495 1.122 . . . . 0.0 110.971 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . 0.415 ' OD1' ' N ' ' A' ' 90' ' ' GLY . 0.7 OUTLIER -144.62 -47.86 0.25 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.585 0.815 . . . . 0.0 109.34 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . 0.415 ' N ' ' OD1' ' A' ' 89' ' ' ASP . . . 99.06 33.89 5.33 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.534 1.146 . . . . 0.0 111.018 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.648 ' C ' HD12 ' A' ' 92' ' ' LEU . 0.0 OUTLIER -152.36 154.48 35.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 0.79 . . . . 0.0 109.303 -179.92 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . 0.648 HD12 ' C ' ' A' ' 91' ' ' LYS . 3.9 mp -133.84 159.82 39.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.108 . . . . 0.0 109.356 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 3.4 p -120.15 -177.3 3.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 110.433 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.8 -29.79 63.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -75.02 -41.95 58.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.34 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.569 ' O ' ' CD2' ' A' ' 100' ' ' PHE . 15.1 mt-10 -72.56 -34.24 67.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.506 1.129 . . . . 0.0 110.3 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . 0.544 HG11 HG21 ' A' ' 113' ' ' VAL . 2.3 t -73.3 -46.59 49.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 22.5 m -69.55 -30.85 68.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.422 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 29.7 t -72.33 -43.02 64.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 110.038 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.569 ' CD2' ' O ' ' A' ' 96' ' ' GLU . 4.7 m-85 -66.82 -40.57 88.08 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 111.027 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.423 ' O ' ' N ' ' A' ' 104' ' ' HIS . 2.6 m-85 -74.31 -30.05 61.89 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.489 1.118 . . . . 0.0 111.01 179.928 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -43.88 -38.72 3.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 109.288 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.0 -40.48 14.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.095 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . 0.423 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -77.03 -52.25 9.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.585 -179.966 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 125.36 -10.23 7.73 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.509 1.131 . . . . 0.0 110.988 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.528 HG23 ' O ' ' A' ' 106' ' ' ILE . 20.8 tt -68.8 78.11 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.543 0.79 . . . . 0.0 109.355 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -70.22 -31.01 68.24 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.305 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.454 ' CE ' HG13 ' A' ' 106' ' ' ILE . 0.1 OUTLIER -48.99 -30.95 6.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.411 1.069 . . . . 0.0 109.265 -179.963 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . . . . . . . . . 2.7 p -51.13 -30.11 9.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.263 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . . . . . . . . . . . -66.81 -39.24 87.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.548 1.155 . . . . 0.0 109.289 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 6.8 tp10 -69.1 -40.22 78.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 110.329 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 3.3 tp-100 -65.05 -41.68 94.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.408 1.068 . . . . 0.0 110.312 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . 0.544 HG21 HG11 ' A' ' 97' ' ' VAL . 5.7 t -68.28 -35.87 72.79 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 O-C-N 124.532 1.145 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -65.65 -39.62 91.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.982 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 19.8 mmtt -75.15 -30.18 60.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.41 -43.44 77.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -68.0 79.74 0.22 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.154 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -80.17 -44.06 20.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 0.0 109.311 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . 0.435 ' ND2' ' N ' ' A' ' 120' ' ' GLY . 1.2 p-10 -50.31 -42.45 52.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . 0.435 ' N ' ' ND2' ' A' ' 119' ' ' ASN . . . 86.37 114.68 0.9 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.542 1.151 . . . . 0.0 111.023 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 27.2 p-10 -178.36 -42.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 0.763 . . . . 0.0 109.243 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . 0.429 ' C ' ' CD2' ' A' ' 123' ' ' TYR . . . 95.08 35.59 5.74 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.512 1.132 . . . . 0.0 110.939 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.429 ' CD2' ' C ' ' A' ' 122' ' ' GLY . 93.4 m-85 -158.14 158.08 33.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.55 0.794 . . . . 0.0 110.991 179.924 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . 0.409 HG23 ' C ' ' A' ' 123' ' ' TYR . 10.6 pt -151.12 177.99 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 31.3 p -136.92 -177.32 4.7 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 0.0 110.357 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -75.04 -38.62 61.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -68.71 -43.24 76.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 110.289 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . 0.44 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 38.1 tt0 -66.42 -34.3 77.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.31 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 49.6 t80 -73.55 -34.93 65.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 111.01 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 8.9 tt -70.9 -55.28 8.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.15 . . . . 0.0 109.319 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.18 -36.86 78.54 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 0.0 110.287 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . 0.44 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 41.4 t80 -63.18 -31.98 73.25 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.478 1.111 . . . . 0.0 110.971 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 47.8 t -71.34 -35.86 71.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 1.152 . . . . 0.0 110.008 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.506 ' O ' ' HB3' ' A' ' 4' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 CA-C-O 120.542 0.21 . . . . 0.0 110.971 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.443 ' O ' ' N ' ' A' ' 5' ' ' LEU . . . -50.36 -50.43 51.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 109.274 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 11.6 pt-20 -41.32 -29.92 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.148 . . . . 0.0 110.31 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.506 ' HB3' ' O ' ' A' ' 1' ' ' MET . . . -59.46 -48.88 79.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.443 ' N ' ' O ' ' A' ' 2' ' ' ALA . 5.8 mt -40.72 -60.23 1.2 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.53 1.144 . . . . 0.0 109.33 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.748 ' CD1' ' CE1' ' A' ' 58' ' ' PHE . 1.9 t80 -47.99 -35.53 11.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.143 . . . . 0.0 110.98 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 4' ' ' ALA . 5.1 tmtt? -73.69 -31.27 63.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.433 1.083 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . 0.425 ' N ' ' O ' ' A' ' 5' ' ' LEU . 9.7 tt0 -69.78 -60.21 2.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 110.237 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.536 HG21 ' CD2' ' A' ' 25' ' ' PHE . 0.5 OUTLIER -42.63 -31.81 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 0.0 109.27 -179.932 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -76.19 71.19 2.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.26 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 76.9 t -72.46 -30.82 35.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 109.275 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 -61.88 -26.34 68.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.402 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 79.16 96.15 0.28 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.438 1.086 . . . . 0.0 111.028 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 27.1 t0 -153.12 -47.96 0.1 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.489 0.758 . . . . 0.0 109.306 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 97.69 -2.81 60.61 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.457 1.098 . . . . 0.0 110.988 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.44 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -122.0 161.12 23.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.451 0.736 . . . . 0.0 109.335 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.559 HG13 ' N ' ' A' ' 18' ' ' SER . 1.0 OUTLIER -121.05 169.6 12.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.127 . . . . 0.0 109.328 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . 0.559 ' N ' HG13 ' A' ' 17' ' ' VAL . 20.7 p -136.08 176.67 8.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.484 1.115 . . . . 0.0 109.992 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.474 ' CD1' ' C ' ' A' ' 19' ' ' TYR . 0.3 OUTLIER -56.9 -43.05 80.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 111.009 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.465 ' O ' ' HB2' ' A' ' 24' ' ' ALA . 7.8 mt-10 -76.11 -33.38 59.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 110.297 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -72.86 -44.07 61.81 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 110.309 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.498 ' O ' HG12 ' A' ' 26' ' ' VAL . 10.0 p -64.83 -46.12 92.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.578 1.174 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.415 ' N ' HG13 ' A' ' 22' ' ' VAL . 0.0 OUTLIER -67.46 -32.76 73.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.57 1.169 . . . . 0.0 109.355 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.465 ' HB2' ' O ' ' A' ' 20' ' ' GLU . . . -70.44 -39.54 74.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.335 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.536 ' CD2' HG21 ' A' ' 9' ' ' ILE . 35.9 t80 -63.13 -59.13 5.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 110.965 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . 0.498 HG12 ' O ' ' A' ' 22' ' ' VAL . 7.6 p -55.17 -42.73 67.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 16.0 t -45.03 -35.84 3.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.05 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.5 tttt -43.87 -29.48 0.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -74.5 -75.32 0.16 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 109.297 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.433 ' HB3' ' NH1' ' A' ' 30' ' ' ARG . 5.1 mmm180 -128.38 -170.59 2.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 110.242 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -148.29 51.8 1.01 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 4.8 mm -109.02 -70.58 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 7.6 mttt -133.0 34.24 3.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 5.9 p-10 -65.44 -49.25 69.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 1.086 . . . . 0.0 109.273 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -62.49 -39.74 94.44 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.481 1.113 . . . . 0.0 110.332 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 7.1 tp60 -70.8 -59.89 2.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.223 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 3.9 tt -50.76 -57.17 9.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.575 1.172 . . . . 0.0 109.292 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.473 HD11 ' CG1' ' A' ' 22' ' ' VAL . 0.9 OUTLIER -51.52 -61.23 2.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 109.336 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 58.9 tt0 -40.76 -43.83 2.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.421 1.075 . . . . 0.0 110.368 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -62.05 -59.96 4.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.355 179.922 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.445 HG23 ' HB3' ' A' ' 66' ' ' GLN . 5.6 mm -48.07 -60.43 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.123 . . . . 0.0 109.225 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.447 ' O ' ' N ' ' A' ' 45' ' ' ILE . 18.0 t80 -47.37 -59.41 3.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 111.019 -179.92 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -44.42 -43.13 7.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.534 1.146 . . . . 0.0 109.356 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 4.6 m -63.47 -38.81 92.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 109.981 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.657 HG12 HG23 ' A' ' 65' ' ' ILE . 18.5 mt -74.91 -60.2 2.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.432 1.083 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -42.54 105.72 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -98.39 -33.84 10.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -82.3 -47.75 12.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.42 1.075 . . . . 0.0 109.3 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 103.27 28.69 6.0 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.512 1.132 . . . . 0.0 110.977 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -75.79 -21.49 57.32 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.469 0.746 . . . . 0.0 109.317 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 69.94 29.34 70.88 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.498 1.124 . . . . 0.0 110.999 179.9 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 11.1 mt-10 -136.7 174.49 10.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 0.767 . . . . 0.0 110.272 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.573 ' CD1' ' CD2' ' A' ' 61' ' ' PHE . 17.3 mt -148.29 162.42 6.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 0.0 109.253 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . 0.476 ' N ' ' CG2' ' A' ' 53' ' ' ILE . 2.5 p30 -132.85 -174.47 3.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.253 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 77.9 mt-30 -57.66 -52.84 63.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 0.0 110.232 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 -63.38 -60.48 3.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -46.91 -40.48 14.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 110.349 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.748 ' CE1' ' CD1' ' A' ' 6' ' ' PHE . 22.0 t80 -66.69 -42.19 86.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 110.995 179.928 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -56.27 -44.28 79.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.17 -31.42 60.98 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.543 1.152 . . . . 0.0 109.279 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.655 ' CD2' HD13 ' A' ' 45' ' ' ILE . 10.7 t80 -61.87 -47.5 84.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 110.994 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 12.4 t80 -74.68 -33.15 62.41 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.454 1.097 . . . . 0.0 111.034 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -52.73 -94.42 0.01 OUTLIER Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.494 1.122 . . . . 0.0 110.887 -179.91 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 24.6 t -174.21 55.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 0.779 . . . . 0.0 110.023 -179.898 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.699 ' O ' HG23 ' A' ' 65' ' ' ILE . 0.2 OUTLIER -108.85 43.08 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.589 1.181 . . . . 0.0 109.303 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.445 ' HB3' HG23 ' A' ' 41' ' ' ILE . 1.9 pp0? -120.15 134.07 55.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 110.319 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -162.57 152.53 22.81 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.566 1.166 . . . . 0.0 111.02 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -155.27 137.73 14.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.561 0.801 . . . . 0.0 110.316 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.51 ' O ' HD22 ' A' ' 70' ' ' LEU . 0.1 OUTLIER -144.08 170.51 15.8 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.501 1.125 . . . . 0.0 109.293 -179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.51 HD22 ' O ' ' A' ' 69' ' ' ASP . 1.9 mm? -125.6 49.4 1.93 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 109.262 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -70.35 -41.03 73.71 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.557 1.161 . . . . 0.0 110.01 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . 0.422 ' O ' ' N ' ' A' ' 76' ' ' GLY . 0.6 OUTLIER -47.35 -30.17 3.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 0.0 109.366 179.962 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 13.7 t70 -62.6 -52.29 63.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.091 . . . . 0.0 109.277 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 1.4 mttp -74.67 -40.95 61.11 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.507 ' O ' HG23 ' A' ' 79' ' ' VAL . 41.0 mt -63.46 -29.88 48.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . 0.422 ' N ' ' O ' ' A' ' 72' ' ' ASP . . . -63.83 -55.19 26.07 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.529 1.143 . . . . 0.0 111.024 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.589 HD13 ' O ' ' A' ' 77' ' ' LEU . 3.5 tm? -64.98 -30.11 71.07 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.473 0.749 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 5.1 tptm -65.11 -43.93 90.4 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 109.347 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . 0.507 HG23 ' O ' ' A' ' 75' ' ' ILE . 42.4 t -64.28 -53.17 46.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -49.15 -51.94 29.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.45 1.094 . . . . 0.0 109.337 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 1.7 m-30 -59.92 -35.88 75.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.142 . . . . 0.0 111.032 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.446 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 2.0 tmtt? -66.73 -32.99 74.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 8.9 tp -72.08 -41.68 67.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.574 1.171 . . . . 0.0 109.302 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 29.4 mtt -52.33 -46.06 65.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.443 1.089 . . . . 0.0 110.991 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -71.66 94.14 1.32 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 11.2 p -89.88 -3.85 10.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.427 1.079 . . . . 0.0 109.255 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -79.97 -23.53 41.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 70.61 61.92 3.89 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.504 1.128 . . . . 0.0 110.991 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -119.83 -41.96 2.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 0.762 . . . . 0.0 109.311 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 101.31 0.1 53.92 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.515 1.135 . . . . 0.0 110.972 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -122.17 163.01 20.29 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.467 0.745 . . . . 0.0 109.25 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 15.4 mt -136.5 161.41 35.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.31 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . 0.589 HG22 ' HB2' ' A' ' 123' ' ' TYR . 72.1 p -126.34 165.37 19.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.571 1.169 . . . . 0.0 110.461 179.94 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.6 pttt -64.3 -29.96 71.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . 0.417 ' O ' ' CB ' ' A' ' 99' ' ' SER . 2.4 tt0 -74.75 -41.07 60.78 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.522 1.139 . . . . 0.0 110.223 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 54.8 tt0 -69.33 -36.83 77.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.243 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 2.4 t -71.85 -58.83 4.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 109.369 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 3.1 t -56.76 -29.59 62.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.573 1.171 . . . . 0.0 110.385 179.936 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . 0.417 ' CB ' ' O ' ' A' ' 95' ' ' GLU . 3.5 m -68.46 -59.23 3.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 0.0 109.946 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -58.82 -36.3 74.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.133 . . . . 0.0 111.022 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.56 ' CD2' HG11 ' A' ' 109' ' ' VAL . 2.8 m-85 -74.98 -29.46 60.91 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.42 1.075 . . . . 0.0 111.014 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 101' ' ' PHE . 4.7 tttt -40.1 -30.21 0.09 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.267 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . 0.43 ' N ' ' C ' ' A' ' 101' ' ' PHE . 0.6 OUTLIER -45.72 -39.6 8.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.546 1.154 . . . . 0.0 109.354 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 1.5 m80 -97.21 -44.21 7.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.107 . . . . 0.0 109.632 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 95.23 21.32 25.29 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.516 1.135 . . . . 0.0 111.042 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.532 HG23 ' O ' ' A' ' 106' ' ' ILE . 0.7 OUTLIER -74.49 79.23 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.498 0.763 . . . . 0.0 109.287 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.745 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 6.8 pt-20 -49.38 -29.91 6.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 110.223 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 2.1 mttt -43.93 -59.98 2.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 109.285 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.56 HG11 ' CD2' ' A' ' 101' ' ' PHE . 1.5 t -49.04 -34.46 6.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.327 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.745 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -61.24 -39.9 92.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -73.8 -32.62 63.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 110.339 179.92 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -68.37 -42.38 79.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 110.246 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 14.9 p -72.19 -36.48 56.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 109.293 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.36 -43.65 98.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.088 . . . . 0.0 110.952 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.2 -31.93 61.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.433 1.083 . . . . 0.0 109.265 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . 0.43 ' HA ' ' CE1' ' A' ' 132' ' ' PHE . . . -55.55 -47.88 75.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . 0.497 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 2.4 t70 -45.46 -66.0 0.46 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . 0.497 ' HB3' ' O ' ' A' ' 117' ' ' ASP . . . 71.07 -60.76 0.5 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.566 1.166 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 15.6 m120 -42.23 -50.15 4.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 109.272 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 100.22 41.52 2.78 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.42 1.075 . . . . 0.0 111.002 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -101.28 -58.0 1.97 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 0.741 . . . . 0.0 109.302 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 134.75 -23.1 3.59 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.453 1.095 . . . . 0.0 111.038 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.589 ' HB2' HG22 ' A' ' 93' ' ' THR . 48.0 p90 -126.99 150.41 49.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 0.742 . . . . 0.0 111.022 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 21.8 pt -135.4 -171.39 0.73 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 109.228 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 11.3 p -129.74 -175.74 3.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 110.384 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 15.8 mt -75.14 -44.98 43.89 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.428 1.08 . . . . 0.0 109.247 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -63.21 -47.78 81.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.376 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 73.6 tt0 -57.98 -42.58 85.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.325 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 77.6 t80 -69.45 -30.25 68.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 111.017 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 5.7 tp -70.03 -56.27 7.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.343 179.933 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -59.93 -34.45 73.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.439 1.087 . . . . 0.0 110.303 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . 0.43 ' CE1' ' HA ' ' A' ' 116' ' ' ALA . 5.0 t80 -57.41 -30.32 64.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.563 1.164 . . . . 0.0 111.024 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 9.1 p -53.03 -30.59 36.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.119 . . . . 0.0 110.033 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 109.32 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.4 ' O ' ' C ' ' A' ' 2' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 CA-C-O 120.49 0.186 . . . . 0.0 110.988 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 1' ' ' MET . . . -40.58 -59.9 1.25 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.484 1.115 . . . . 0.0 109.314 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -67.52 -51.31 52.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.434 1.084 . . . . 0.0 110.363 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -42.94 -33.42 0.79 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.335 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.53 HD22 ' CE1' ' A' ' 25' ' ' PHE . 1.6 mt -65.98 -59.02 4.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.607 ' CE2' ' CG2' ' A' ' 17' ' ' VAL . 0.2 OUTLIER -55.7 -32.02 62.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 110.913 -179.924 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -74.82 -39.11 61.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.568 1.168 . . . . 0.0 109.379 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.6 tt0 -58.88 -49.28 78.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.31 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.51 HG21 HG13 ' A' ' 17' ' ' VAL . 0.4 OUTLIER -46.7 -41.71 5.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 109.296 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 13' ' ' GLY . 8.7 m-20 -65.52 76.0 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 9' ' ' ILE . 68.9 t -47.41 -36.54 4.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.555 1.159 . . . . 0.0 109.322 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . 0.44 ' OD1' ' N ' ' A' ' 12' ' ' ASN . 5.6 p-10 -77.89 -33.16 52.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.444 ' N ' ' O ' ' A' ' 10' ' ' ASP . . . 76.62 65.43 1.99 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.522 1.139 . . . . 0.0 110.968 179.923 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 25.8 p-10 -107.75 -31.91 7.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 0.745 . . . . 0.0 109.323 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 105.31 28.93 5.31 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.484 1.115 . . . . 0.0 111.052 -179.942 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.668 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -149.21 164.59 34.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.537 0.787 . . . . 0.0 109.339 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.664 HG12 ' HB3' ' A' ' 21' ' ' GLU . 0.2 OUTLIER -121.62 -172.44 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 109.297 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . 0.44 ' O ' HG23 ' A' ' 22' ' ' VAL . 24.4 p -157.29 169.44 24.75 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.521 1.138 . . . . 0.0 109.973 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.522 ' N ' ' CZ ' ' A' ' 42' ' ' PHE . 6.3 t80 -52.5 -46.1 66.49 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 0.0 110.939 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.409 ' CG ' ' N ' ' A' ' 21' ' ' GLU . 4.0 pt-20 -70.53 -41.16 72.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 110.303 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.664 ' HB3' HG12 ' A' ' 17' ' ' VAL . 6.8 mt-10 -66.08 -34.38 77.93 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 110.275 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.871 HG11 HD13 ' A' ' 38' ' ' LEU . 17.1 t -67.88 -58.95 4.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.343 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.814 ' HB3' HD21 ' A' ' 38' ' ' LEU . 11.8 pttp -53.63 -34.2 57.71 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.14 -44.27 84.66 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.425 1.078 . . . . 0.0 109.291 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.53 ' CE1' HD22 ' A' ' 5' ' ' LEU . 37.6 t80 -62.47 -56.92 13.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 111.011 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . 0.486 HG22 ' HA ' ' A' ' 23' ' ' LYS . 27.9 m -56.51 -43.89 79.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.254 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.436 ' C ' ' N ' ' A' ' 29' ' ' LYS . 46.7 t -40.84 -40.65 1.4 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.015 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 27' ' ' SER . 0.1 OUTLIER -40.21 -30.41 0.1 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.138 . . . . 0.0 109.32 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.436 ' N ' ' C ' ' A' ' 27' ' ' SER . 1.8 tttp -86.56 -77.4 0.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 6.4 mmm180 -146.34 -168.85 3.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 110.29 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -147.7 53.5 1.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.105 . . . . 0.0 109.342 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 5.0 tp -88.55 60.91 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 109.353 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER 57.09 47.39 17.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.582 1.176 . . . . 0.0 109.264 179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.422 ' C ' ' N ' ' A' ' 36' ' ' GLN . 4.1 t30 -74.8 -43.91 52.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.142 . . . . 0.0 109.276 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.4 pt-20 -39.74 -29.83 0.07 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.49 1.118 . . . . 0.0 110.275 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.422 ' N ' ' C ' ' A' ' 34' ' ' ASN . 36.0 tp60 -65.35 -60.17 3.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -67.44 -56.48 9.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.871 HD13 HG11 ' A' ' 22' ' ' VAL . 0.0 OUTLIER -41.29 -53.86 3.13 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.585 1.178 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 25.8 tm0? -61.55 -40.98 96.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.153 . . . . 0.0 110.321 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.9 tp -53.99 -52.1 61.82 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.504 1.128 . . . . 0.0 109.341 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.825 HD13 ' O ' ' A' ' 41' ' ' ILE . 0.0 OUTLIER -68.74 -34.25 63.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.243 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.522 ' CZ ' ' N ' ' A' ' 19' ' ' TYR . 17.3 t80 -54.31 -56.61 16.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 111.008 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.86 -39.41 87.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.112 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 3.4 t -51.27 -52.26 46.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 110.034 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.425 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.9 mm -75.31 -60.08 2.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 24.2 t0 -49.57 95.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.294 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -81.72 -53.01 6.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.132 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . 0.423 ' N ' ' OD1' ' A' ' 48' ' ' ASP . 0.4 OUTLIER -59.86 -39.57 85.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 84.29 36.29 12.95 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.506 1.129 . . . . 0.0 111.013 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . 0.453 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 4.2 p-10 -72.01 -9.57 58.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.402 0.707 . . . . 0.0 109.253 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 75.01 3.41 68.55 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.517 1.136 . . . . 0.0 111.038 -179.939 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . 0.436 ' O ' ' ND2' ' A' ' 50' ' ' ASN . 10.7 mt-10 -133.46 163.56 29.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.409 0.711 . . . . 0.0 110.328 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.668 ' O ' ' HB1' ' A' ' 16' ' ' ALA . 0.9 OUTLIER -135.28 177.66 6.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 109.334 179.942 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -123.35 -172.93 2.61 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.581 ' CG ' ' CE1' ' A' ' 6' ' ' PHE . 83.6 mt-30 -61.56 -45.59 93.5 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.468 1.105 . . . . 0.0 110.384 179.939 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -60.57 -60.1 4.34 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.462 1.101 . . . . 0.0 109.299 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.417 ' HG2' HG21 ' A' ' 45' ' ' ILE . 0.5 OUTLIER -48.39 -38.87 20.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.604 1.19 . . . . 0.0 110.352 179.952 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.405 ' CE2' ' HB2' ' A' ' 6' ' ' PHE . 11.3 t80 -65.75 -42.28 91.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.563 1.164 . . . . 0.0 111.03 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.82 -42.79 94.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.152 . . . . 0.0 109.287 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -72.19 -30.2 64.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.722 ' CE2' HG23 ' A' ' 41' ' ' ILE . 28.0 t80 -65.0 -48.45 73.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 111.031 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 39.0 t80 -49.09 -32.46 9.81 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.571 1.169 . . . . 0.0 111.004 179.937 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -83.96 47.18 3.79 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.549 1.156 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 37.5 m -77.4 69.37 3.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 0.754 . . . . 0.0 110.039 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 1.3 pt -101.32 41.28 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.454 1.096 . . . . 0.0 109.273 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -129.01 -47.14 1.23 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.226 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -49.17 142.91 9.42 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.484 1.115 . . . . 0.0 110.956 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -175.41 176.42 1.99 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.466 0.745 . . . . 0.0 110.29 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 9.8 m-20 -41.01 143.26 0.4 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.303 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -149.0 146.09 27.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 109.342 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.451 ' O ' ' N ' ' A' ' 74' ' ' LYS . 0.4 OUTLIER -49.96 -30.1 9.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 110.063 179.978 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -42.49 -29.89 0.31 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.085 . . . . 0.0 109.288 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.76 -50.76 65.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 71' ' ' SER . 0.1 OUTLIER -67.16 -30.02 69.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.287 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.76 ' O ' HG23 ' A' ' 79' ' ' VAL . 0.3 OUTLIER -66.2 -29.93 48.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 109.325 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -71.85 -51.88 13.72 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.9 tp -62.33 -34.74 77.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 0.782 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 4.3 ttmm -74.6 -35.24 62.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.361 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . 0.76 HG23 ' O ' ' A' ' 75' ' ' ILE . 2.6 t -63.04 -42.69 97.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 0.0 109.347 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -71.27 -50.65 30.56 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.536 1.147 . . . . 0.0 109.3 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.597 ' CE1' ' CD1' ' A' ' 129' ' ' PHE . 45.7 t80 -49.65 -44.43 47.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 111.057 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.505 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -74.87 -33.64 62.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.529 1.143 . . . . 0.0 109.347 179.951 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 7.2 tt -62.17 -31.12 71.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.589 1.18 . . . . 0.0 109.336 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . 0.538 ' SD ' HD21 ' A' ' 92' ' ' LEU . 27.7 ttt -61.87 -49.21 77.13 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.983 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.1 m-20 -54.13 91.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.426 ' N ' ' O ' ' A' ' 84' ' ' MET . 8.4 p -91.66 -11.99 9.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.334 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -78.73 -40.46 33.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 94.87 67.18 1.01 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.559 1.162 . . . . 0.0 111.034 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -134.02 -48.9 0.8 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 0.766 . . . . 0.0 109.338 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . 0.502 ' CA ' HD11 ' A' ' 126' ' ' LEU . . . 98.31 44.51 2.54 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.538 1.149 . . . . 0.0 111.045 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -159.79 150.8 19.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.531 0.783 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . 0.538 HD21 ' SD ' ' A' ' 84' ' ' MET . 1.0 OUTLIER -122.38 171.92 8.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 109.283 -179.944 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 5.5 p -137.16 171.3 14.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 110.384 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . 0.439 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -64.11 -35.59 81.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 18.2 tt0 -69.06 -50.05 51.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 0.0 110.286 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 27.4 mt-10 -60.79 -60.01 4.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 110.347 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . 0.489 HG22 ' CE2' ' A' ' 101' ' ' PHE . 0.7 OUTLIER -50.47 -43.61 23.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.424 1.078 . . . . 0.0 109.305 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . 0.439 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 5.2 m -61.98 -35.25 77.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.414 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -70.2 -59.24 3.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.63 1.206 . . . . 0.0 110.023 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -50.22 -40.99 49.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.565 ' CD2' HG21 ' A' ' 109' ' ' VAL . 5.3 m-85 -75.13 -31.25 61.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 111.015 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -42.55 -33.02 0.63 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -48.2 -42.35 29.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.543 1.152 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 87.3 m-70 -81.38 -51.16 8.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.639 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 98.28 19.78 22.36 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.515 1.135 . . . . 0.0 111.003 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 108' ' ' LYS . 47.6 pt -81.4 68.4 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.526 0.78 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.45 ' O ' ' N ' ' A' ' 110' ' ' ALA . 0.0 OUTLIER -39.62 -27.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.276 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 106' ' ' ILE . 0.1 OUTLIER -49.22 -30.31 6.86 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.444 1.09 . . . . 0.0 109.325 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.565 HG21 ' CD2' ' A' ' 101' ' ' PHE . 0.8 OUTLIER -65.13 -33.58 64.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 109.277 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -61.18 -38.95 88.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.326 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -71.83 -45.93 59.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.304 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -61.91 -34.27 75.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.279 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . 0.421 HG23 ' O ' ' A' ' 109' ' ' VAL . 15.6 t -70.88 -45.84 71.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.364 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.85 -39.61 78.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 111.006 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 2.1 mptp? -75.39 -32.53 60.81 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.334 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . 0.42 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -56.66 -57.07 13.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.301 179.918 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -65.79 77.71 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . 0.42 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -81.32 -36.42 29.78 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.543 1.152 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 1.8 p-10 -58.8 -29.56 66.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.553 1.158 . . . . 0.0 109.302 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 80.99 110.99 0.32 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.447 1.092 . . . . 0.0 111.03 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . 0.41 ' OD1' ' N ' ' A' ' 122' ' ' GLY . 28.7 p-10 -176.91 -44.66 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.464 0.743 . . . . 0.0 109.314 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . 0.41 ' N ' ' OD1' ' A' ' 121' ' ' ASP . . . 98.26 35.02 5.15 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.501 1.125 . . . . 0.0 110.963 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 78.3 m-85 -153.69 168.53 25.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.45 0.736 . . . . 0.0 110.926 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . 0.446 ' CG2' ' N ' ' A' ' 125' ' ' THR . 1.0 OUTLIER -151.62 163.32 2.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 0.0 109.285 -179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . 0.446 ' N ' ' CG2' ' A' ' 124' ' ' ILE . 8.0 p -124.39 -173.05 2.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.412 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . 0.502 HD11 ' CA ' ' A' ' 90' ' ' GLY . 0.5 OUTLIER -75.18 -54.51 6.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -55.67 -39.92 71.6 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.442 1.089 . . . . 0.0 110.267 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 70.3 tt0 -69.88 -43.18 72.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . 0.597 ' CD1' ' CE1' ' A' ' 81' ' ' TYR . 41.3 t80 -60.18 -32.41 71.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 0.0 111.031 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 1.6 tp -74.11 -59.49 2.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -51.82 -30.72 24.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 110.244 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 36.9 t80 -71.88 -29.87 64.8 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 110.948 -179.908 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 15.4 p -64.18 -29.84 70.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.968 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.458 1.099 . . . . 0.0 109.28 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.542 0.21 . . . . 0.0 111.012 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -64.54 -57.53 8.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -64.54 -30.02 71.05 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 110.238 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -53.07 -39.43 63.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.7 mp -68.13 -55.92 10.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.557 ' C ' ' CD1' ' A' ' 6' ' ' PHE . 0.7 OUTLIER -45.97 -37.98 7.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.995 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.426 ' O ' ' N ' ' A' ' 10' ' ' ASP . 2.8 tmtm? -75.89 -50.82 13.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.276 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 -47.89 -41.94 25.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.369 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.569 HG13 ' CD2' ' A' ' 25' ' ' PHE . 2.6 mm -66.44 -31.15 52.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.426 ' N ' ' O ' ' A' ' 7' ' ' LYS . 0.6 OUTLIER -77.78 54.92 1.31 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.299 -179.954 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.407 ' O ' ' C ' ' A' ' 12' ' ' ASN . 67.6 t -43.35 -57.76 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.334 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . 0.407 ' C ' ' O ' ' A' ' 11' ' ' VAL . 0.6 OUTLIER -39.9 -40.41 0.99 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.279 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 85.33 82.82 1.06 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.428 1.08 . . . . 0.0 111.02 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.4 ' OD1' ' OD1' ' A' ' 12' ' ' ASN . 0.0 OUTLIER -137.31 -48.01 0.58 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 0.777 . . . . 0.0 109.282 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 107.99 31.34 3.63 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.465 1.103 . . . . 0.0 111.041 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.518 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -145.29 167.11 23.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 0.767 . . . . 0.0 109.313 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.476 ' CG2' ' CE2' ' A' ' 6' ' ' PHE . 2.6 t -124.42 165.49 21.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . 0.911 ' O ' HG12 ' A' ' 22' ' ' VAL . 2.2 p -130.91 169.2 16.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.008 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.406 ' O ' ' HB3' ' A' ' 23' ' ' LYS . 2.7 t80 -55.62 -46.27 77.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.45 1.094 . . . . 0.0 111.009 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.428 ' HG3' ' N ' ' A' ' 21' ' ' GLU . 1.7 pt-20 -74.07 -30.36 62.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 110.3 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.428 ' N ' ' HG3' ' A' ' 20' ' ' GLU . 1.4 tt0 -72.39 -53.04 13.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.29 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.954 HG22 HD11 ' A' ' 38' ' ' LEU . 5.2 p -58.06 -42.17 82.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 109.367 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.467 ' HA ' HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -67.99 -32.67 73.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.541 1.151 . . . . 0.0 109.295 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.455 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -73.38 -30.11 63.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.555 1.159 . . . . 0.0 109.315 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.569 ' CD2' HG13 ' A' ' 9' ' ' ILE . 4.3 t80 -69.44 -57.25 5.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 111.006 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . 0.482 HG11 HD13 ' A' ' 38' ' ' LEU . 11.3 p -62.59 -35.26 69.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.48 -40.81 62.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.498 1.124 . . . . 0.0 110.034 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.83 -34.37 0.93 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.43 1.081 . . . . 0.0 109.342 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.8 tttt -74.73 -71.39 0.35 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.359 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 8.9 mmt85 -144.54 -173.22 3.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.108 . . . . 0.0 110.248 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.92 57.43 1.48 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 109.334 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.488 ' O ' HD12 ' A' ' 32' ' ' ILE . 1.3 pp -91.1 55.27 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 53.0 51.92 14.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.402 ' O ' ' C ' ' A' ' 35' ' ' GLU . 1.2 t-20 -75.16 -42.01 56.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.138 . . . . 0.0 109.256 -179.917 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.499 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 1.6 tm-20 -38.97 -33.95 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.147 . . . . 0.0 110.33 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.418 ' NE2' HD12 ' A' ' 40' ' ' LEU . 6.4 tm0? -66.54 -61.2 2.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.097 . . . . 0.0 110.281 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 40' ' ' LEU . 0.8 OUTLIER -64.22 -60.49 3.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 109.307 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.954 HD11 HG22 ' A' ' 22' ' ' VAL . 4.2 tt -40.7 -55.67 2.34 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.499 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 18.1 tm0? -54.98 -40.96 70.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.545 1.153 . . . . 0.0 110.257 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 37' ' ' LEU . 0.3 OUTLIER -61.03 -60.92 3.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 109.33 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 4.9 mt -51.95 -60.63 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.128 . . . . 0.0 109.267 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.486 ' CE1' ' OD2' ' A' ' 46' ' ' ASP . 32.0 t80 -40.06 -56.45 1.86 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 0.0 111.01 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -53.17 -48.68 67.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 9.1 t -53.05 -52.11 59.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 110.024 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.446 ' O ' ' N ' ' A' ' 47' ' ' ALA . 78.9 mt -64.89 -60.04 3.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.126 . . . . 0.0 109.321 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . 0.486 ' OD2' ' CE1' ' A' ' 42' ' ' PHE . 0.8 OUTLIER -48.53 94.48 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -80.37 -42.08 23.49 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -74.18 -40.33 62.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 87.57 29.69 20.81 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.515 1.134 . . . . 0.0 111.019 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 4.7 p30 -66.58 -10.53 46.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 0.759 . . . . 0.0 109.331 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 79.23 -4.51 62.57 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.5 1.125 . . . . 0.0 111.061 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . 0.403 ' CB ' ' O ' ' A' ' 17' ' ' VAL . 1.8 mp0 -131.05 169.85 15.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 0.804 . . . . 0.0 110.28 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.518 ' O ' ' HB1' ' A' ' 16' ' ' ALA . 0.7 OUTLIER -143.21 -173.69 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.107 . . . . 0.0 109.272 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 14.3 p30 -130.02 177.98 6.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.317 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.449 ' HA ' ' CE2' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -55.16 -30.0 58.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.238 -179.935 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 43.3 t-20 -70.98 -60.57 2.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -58.85 -32.46 69.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 110.364 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.408 ' HB2' HD12 ' A' ' 53' ' ' ILE . 57.4 t80 -71.52 -37.14 71.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 110.955 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -65.71 -47.39 75.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.581 1.175 . . . . 0.0 109.314 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.53 -38.48 77.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -60.81 -52.27 65.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 111.022 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 61.2 t80 -53.67 -56.14 19.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.471 1.107 . . . . 0.0 110.945 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 117.79 84.59 1.01 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.467 1.104 . . . . 0.0 111.032 -179.907 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 16.7 m -44.17 -53.49 6.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 0.753 . . . . 0.0 109.988 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 2.6 pt -46.7 -51.53 4.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 7.1 pt20 -175.5 -48.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 0.0 110.284 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 112.4 -61.78 0.31 Allowed Glycine 0 CA--C 1.529 0.908 0 O-C-N 124.524 1.14 . . . . 0.0 110.991 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -148.9 158.79 44.44 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.387 0.698 . . . . 0.0 110.25 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 27.9 p-10 -91.34 92.12 8.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.109 . . . . 0.0 109.325 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 7.6 tp -166.76 -44.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 109.333 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.443 ' O ' ' N ' ' A' ' 74' ' ' LYS . 25.3 p -65.56 -38.03 88.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 110.007 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . 0.453 ' HA ' ' CG1' ' A' ' 75' ' ' ILE . 2.3 p-10 -49.1 -31.6 8.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.35 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 73.8 m-20 -75.22 -34.78 61.49 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . 0.443 ' N ' ' O ' ' A' ' 71' ' ' SER . 0.0 OUTLIER -71.69 -53.09 14.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.25 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.725 ' O ' HG23 ' A' ' 79' ' ' VAL . 2.7 pt -63.32 -29.84 48.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.25 -179.904 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -62.58 -58.03 13.97 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.505 1.128 . . . . 0.0 111.012 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.87 HD13 ' O ' ' A' ' 77' ' ' LEU . 1.2 tm? -61.39 -33.9 74.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.319 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 12.0 tmtt? -61.67 -54.29 44.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.339 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . 0.725 HG23 ' O ' ' A' ' 75' ' ' ILE . 79.3 t -53.22 -59.1 1.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.346 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -43.66 -59.71 2.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.412 ' CE1' HD11 ' A' ' 77' ' ' LEU . 0.3 OUTLIER -45.42 -45.15 12.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.158 . . . . 0.0 111.093 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.472 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -64.22 -37.26 86.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.272 179.965 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.89 -49.21 77.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.576 1.173 . . . . 0.0 109.296 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . 0.402 ' HG2' ' CE1' ' A' ' 100' ' ' PHE . 0.0 OUTLIER -53.39 -50.59 64.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 111.016 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -58.26 93.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.252 -179.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 7.4 p -82.26 -10.34 12.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -74.41 -33.89 63.12 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 78.28 72.07 1.18 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.575 1.172 . . . . 0.0 110.998 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -136.45 -47.19 0.62 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.514 0.773 . . . . 0.0 109.258 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 104.59 22.26 8.66 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.443 1.089 . . . . 0.0 110.995 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.413 ' O ' HD12 ' A' ' 92' ' ' LEU . 3.4 pttt -140.33 173.63 11.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 0.768 . . . . 0.0 109.274 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . 0.413 HD12 ' O ' ' A' ' 91' ' ' LYS . 0.3 OUTLIER -154.48 167.74 29.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 109.228 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 12.6 p -126.91 174.52 8.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 110.357 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.91 -31.09 71.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.577 1.173 . . . . 0.0 109.281 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -74.09 -38.44 63.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 110.341 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 39.3 tt0 -74.84 -44.92 46.55 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.399 1.062 . . . . 0.0 110.377 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . 0.421 ' CG1' ' N ' ' A' ' 98' ' ' THR . 0.4 OUTLIER -61.58 -44.48 98.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.606 1.191 . . . . 0.0 109.284 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . 0.482 ' O ' ' CG ' ' A' ' 102' ' ' LYS . 6.5 t -73.13 -29.96 63.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.387 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 3.7 m -69.62 -40.25 76.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.041 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.402 ' CE1' ' HG2' ' A' ' 84' ' ' MET . 4.8 m-85 -75.2 -46.89 31.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.551 1.157 . . . . 0.0 111.003 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.481 ' CE2' HG21 ' A' ' 109' ' ' VAL . 6.2 m-85 -68.15 -29.92 68.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.14 . . . . 0.0 110.968 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . 0.482 ' CG ' ' O ' ' A' ' 98' ' ' THR . 0.1 OUTLIER -42.75 -37.97 1.94 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.098 . . . . 0.0 109.328 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.46 -40.82 8.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 109.322 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -81.7 -51.14 8.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.13 . . . . 0.0 109.553 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 95.42 11.66 55.38 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.49 1.119 . . . . 0.0 111.021 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 108' ' ' LYS . 42.3 pt -68.58 74.66 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.494 0.761 . . . . 0.0 109.32 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.747 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.0 OUTLIER -39.26 -28.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.115 . . . . 0.0 110.314 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 106' ' ' ILE . 0.0 OUTLIER -48.85 -54.5 15.0 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.832 ' O ' HG23 ' A' ' 113' ' ' VAL . 0.5 OUTLIER -47.33 -30.31 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 -179.952 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.747 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -64.45 -42.5 95.93 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.445 1.091 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.419 ' N ' ' O ' ' A' ' 108' ' ' LYS . 0.4 OUTLIER -68.08 -46.45 70.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.105 . . . . 0.0 110.247 -179.976 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 61.9 mt-30 -63.6 -29.78 70.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 110.259 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . 0.832 HG23 ' O ' ' A' ' 109' ' ' VAL . 32.0 t -72.15 -45.1 63.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.418 1.074 . . . . 0.0 109.249 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 12.4 mtp -61.26 -40.65 94.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 111.024 -179.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.33 -30.19 60.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . 0.494 ' HB2' ' CZ ' ' A' ' 132' ' ' PHE . . . -58.6 -50.23 74.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.272 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -79.94 84.0 5.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.279 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -95.43 -43.24 8.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.342 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 2.1 p30 -53.41 -36.96 62.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 0.0 109.268 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 87.74 107.74 0.95 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 110.954 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -157.56 -47.93 0.07 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 0.746 . . . . 0.0 109.272 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 121.84 -32.8 4.48 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.564 1.165 . . . . 0.0 110.995 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 29.9 p90 -127.14 156.39 41.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.45 0.735 . . . . 0.0 110.987 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 1.9 pt -121.75 -176.51 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 109.318 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 10.9 p -141.49 -172.59 3.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.1 . . . . 0.0 110.427 179.926 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 1.4 mt -74.77 -41.38 60.15 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -67.51 -49.95 61.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.274 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 72.4 tt0 -58.9 -36.59 74.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 110.256 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . 0.404 ' CD1' ' C ' ' A' ' 129' ' ' PHE . 6.3 t80 -71.03 -37.93 72.59 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 110.966 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -62.51 -44.33 96.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.353 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -72.28 -32.07 66.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 110.262 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . 0.494 ' CZ ' ' HB2' ' A' ' 116' ' ' ALA . 4.1 t80 -67.77 -35.07 78.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 110.977 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -50.29 -29.78 10.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 110.006 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 2.0 tt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 179.963 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.468 0.175 . . . . 0.0 110.985 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -75.25 -52.96 9.61 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.5 ' OE2' ' HB2' ' A' ' 59' ' ' ALA . 1.5 mt-10 -66.26 -28.74 68.95 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.477 1.111 . . . . 0.0 110.331 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 3' ' ' GLU . . . -39.55 -30.69 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.299 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.446 ' O ' ' N ' ' A' ' 8' ' ' GLU . 0.0 OUTLIER -61.38 -58.12 9.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.399 1.062 . . . . 0.0 109.301 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.574 ' CE2' ' HB ' ' A' ' 17' ' ' VAL . 0.7 OUTLIER -41.32 -45.12 2.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 110.986 179.956 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.62 -34.96 60.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 0.0 109.248 -179.92 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 5' ' ' LEU . 7.1 tt0 -50.19 -52.07 38.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.459 1.099 . . . . 0.0 110.283 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.556 ' HB ' ' CE2' ' A' ' 25' ' ' PHE . 0.6 OUTLIER -63.33 -29.4 47.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.238 -179.922 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.412 ' CG ' ' O ' ' A' ' 10' ' ' ASP . 17.3 t70 -78.12 55.99 1.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.323 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.422 HG23 ' O ' ' A' ' 8' ' ' GLU . 4.9 t -62.53 -31.49 52.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 5.9 p30 -44.4 -27.13 0.41 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.562 1.164 . . . . 0.0 109.306 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.419 ' N ' ' C ' ' A' ' 11' ' ' VAL . . . 79.95 115.37 0.28 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.523 1.14 . . . . 0.0 110.968 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 48.8 t0 -179.21 -39.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 0.782 . . . . 0.0 109.279 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 90.46 -11.0 72.74 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.524 1.14 . . . . 0.0 110.923 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -119.91 161.87 20.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 0.756 . . . . 0.0 109.314 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.649 HG22 ' HB2' ' A' ' 21' ' ' GLU . 1.3 p -120.89 -172.63 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . 0.645 ' H ' HG22 ' A' ' 17' ' ' VAL . 27.7 p -149.83 -172.36 4.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 1.168 . . . . 0.0 110.006 179.912 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.523 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 20.6 p90 -73.2 -35.1 66.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 111.014 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.523 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 3.6 tt0 -76.39 -42.3 44.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.649 ' HB2' HG22 ' A' ' 17' ' ' VAL . 47.7 mt-10 -68.72 -44.7 73.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.096 . . . . 0.0 110.218 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.52 HG13 ' N ' ' A' ' 23' ' ' LYS . 9.4 p -62.44 -52.1 64.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 0.0 109.318 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.885 ' HA ' HD13 ' A' ' 38' ' ' LEU . 36.4 pttt -60.96 -30.31 70.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 109.317 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -72.82 -40.86 65.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.325 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.556 ' CE2' ' HB ' ' A' ' 9' ' ' ILE . 0.6 OUTLIER -59.41 -50.41 74.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.998 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . 0.929 HG11 HD12 ' A' ' 38' ' ' LEU . 4.2 p -70.64 -33.47 53.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.449 ' C ' ' N ' ' A' ' 29' ' ' LYS . 30.3 t -63.72 -42.74 97.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.559 1.162 . . . . 0.0 109.987 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 27' ' ' SER . 0.1 OUTLIER -40.17 -29.94 0.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.414 1.071 . . . . 0.0 109.288 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.449 ' N ' ' C ' ' A' ' 27' ' ' SER . 0.6 OUTLIER -76.21 -71.32 0.39 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.232 -179.942 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 1.6 mtt-85 -138.83 -174.18 3.77 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.142 . . . . 0.0 110.286 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -135.91 67.19 1.48 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.097 . . . . 0.0 109.276 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -98.2 44.67 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.271 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 59.07 38.17 24.04 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.403 ' O ' ' C ' ' A' ' 35' ' ' GLU . 2.6 p30 -64.51 -41.74 96.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 109.34 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.403 ' C ' ' O ' ' A' ' 34' ' ' ASN . 2.0 tm-20 -38.83 -42.77 0.86 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.285 179.927 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 7.7 tt0 -68.35 -62.11 1.54 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 110.31 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -49.16 -60.43 2.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.399 1.062 . . . . 0.0 109.27 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.929 HD12 HG11 ' A' ' 26' ' ' VAL . 0.7 OUTLIER -49.2 -41.57 37.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.321 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 17.3 mt-30 -59.8 -34.14 72.65 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.156 . . . . 0.0 110.245 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.27 -61.03 1.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.257 -179.872 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.579 HG23 ' H ' ' A' ' 42' ' ' PHE . 12.6 tt -56.5 -60.49 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.579 ' H ' HG23 ' A' ' 41' ' ' ILE . 35.4 t80 -42.94 -58.21 2.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 110.982 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 22.9 ttpp -55.02 -43.11 73.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -54.67 -60.27 3.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.002 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.402 HD13 ' HA ' ' A' ' 61' ' ' PHE . 2.4 mp -58.52 -48.6 85.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.455 1.097 . . . . 0.0 109.28 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 5.6 t0 -82.91 87.45 6.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.309 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -105.06 -20.51 13.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.235 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . 0.403 ' OD1' ' C ' ' A' ' 48' ' ' ASP . 0.6 OUTLIER -60.18 -20.02 56.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 82.78 49.5 5.07 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.546 1.154 . . . . 0.0 110.972 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 3.7 t-20 -101.49 -37.57 8.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.465 0.744 . . . . 0.0 109.308 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 81.19 -7.75 59.59 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.491 1.119 . . . . 0.0 111.035 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 23.5 mt-10 -129.41 172.36 11.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 0.788 . . . . 0.0 110.29 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.477 HG22 ' HB3' ' A' ' 57' ' ' GLU . 0.5 OUTLIER -147.02 177.58 1.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.295 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . 0.473 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 2.4 p30 -130.07 -175.55 3.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 59.4 mt-30 -53.01 -52.62 57.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.128 . . . . 0.0 110.336 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 21.4 t30 -66.55 -59.5 3.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 109.227 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.477 ' HB3' HG22 ' A' ' 53' ' ' ILE . 1.5 tt0 -49.6 -30.16 8.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.158 . . . . 0.0 110.346 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.473 ' CB ' ' O ' ' A' ' 54' ' ' ASP . 14.7 t80 -73.91 -45.65 49.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.115 . . . . 0.0 111.036 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.5 ' HB2' ' OE2' ' A' ' 3' ' ' GLU . . . -56.86 -43.93 81.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.454 1.096 . . . . 0.0 109.314 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 10.7 mttt -70.49 -44.87 66.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 1.145 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.402 ' HA ' HD13 ' A' ' 45' ' ' ILE . 0.1 OUTLIER -54.47 -35.23 62.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.445 1.091 . . . . 0.0 110.947 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . 0.41 ' O ' ' C ' ' A' ' 63' ' ' GLY . 5.0 t80 -41.04 -59.43 1.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.996 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . 0.433 ' O ' ' N ' ' A' ' 65' ' ' ILE . . . 36.43 81.15 0.02 OUTLIER Glycine 0 CA--C 1.529 0.906 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 80.7 p -67.2 70.67 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.438 0.728 . . . . 0.0 110.045 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.433 ' N ' ' O ' ' A' ' 63' ' ' GLY . 1.0 OUTLIER -162.29 75.51 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.297 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -91.9 -8.75 45.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.342 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 71.01 -105.13 1.55 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.53 1.144 . . . . 0.0 110.993 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 1.3 pt20 -123.23 -174.27 2.91 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 0.789 . . . . 0.0 110.311 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -62.2 -163.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -102.82 97.38 7.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 13.7 p -62.0 -30.2 70.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.991 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -51.57 -29.55 17.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 109.261 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 8.9 t0 -66.78 -39.39 87.8 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.15 -40.19 59.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.424 1.078 . . . . 0.0 109.346 179.905 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.536 ' O ' HG23 ' A' ' 79' ' ' VAL . 23.0 mt -65.95 -31.97 56.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.407 1.067 . . . . 0.0 109.215 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -70.79 -54.14 10.34 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.556 1.16 . . . . 0.0 110.975 -179.901 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.8 tp -59.96 -30.99 69.47 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.462 0.743 . . . . 0.0 109.297 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.47 ' HE2' HD12 ' A' ' 130' ' ' LEU . 7.8 mtmt -73.01 -39.15 66.27 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.108 . . . . 0.0 109.357 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . 0.536 HG23 ' O ' ' A' ' 75' ' ' ILE . 2.9 t -60.52 -45.47 96.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.545 1.153 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 83' ' ' LEU . 0.1 OUTLIER -63.53 -55.94 19.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 109.291 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.553 ' CE1' ' CE1' ' A' ' 129' ' ' PHE . 0.3 OUTLIER -43.99 -45.57 7.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 0.0 111.005 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.48 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -73.32 -30.15 63.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.405 1.066 . . . . 0.0 109.29 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 80' ' ' LEU . 1.0 OUTLIER -64.37 -31.67 72.97 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.325 179.947 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 33.6 mtt -69.8 -47.3 63.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 1.16 . . . . 0.0 110.966 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.8 t0 -80.79 91.7 5.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.102 . . . . 0.0 109.317 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.466 HG22 ' O ' ' A' ' 86' ' ' VAL . 14.8 p -105.19 13.23 7.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 0.0 109.354 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -91.54 -36.01 13.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 100.11 58.47 0.87 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.478 1.111 . . . . 0.0 111.051 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 37.9 t0 -107.46 -57.46 2.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.534 0.785 . . . . 0.0 109.233 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . 0.433 ' O ' HD23 ' A' ' 126' ' ' LEU . . . 113.38 -31.49 6.64 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.493 1.121 . . . . 0.0 110.943 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.636 ' C ' HD22 ' A' ' 92' ' ' LEU . 1.7 pttt -119.92 157.71 28.2 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.47 0.747 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . 0.636 HD22 ' C ' ' A' ' 91' ' ' LYS . 4.3 mm? -124.46 165.76 17.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 0.0 109.318 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 79.0 p -126.7 179.49 5.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 110.41 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . 0.415 ' O ' ' HB ' ' A' ' 98' ' ' THR . 10.1 tmtt? -75.1 -35.93 61.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -73.42 -38.21 65.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 110.243 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.429 ' CD ' ' CD1' ' A' ' 92' ' ' LEU . 85.3 tt0 -72.22 -50.98 23.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 110.348 179.907 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . 0.447 ' CG1' ' N ' ' A' ' 98' ' ' THR . 3.6 p -56.49 -47.84 81.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . 0.447 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 3.7 t -69.22 -30.05 68.13 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 1.115 . . . . 0.0 110.453 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.22 -45.09 93.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.961 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.7 -40.16 56.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.975 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.856 ' CE2' HG21 ' A' ' 109' ' ' VAL . 1.1 m-85 -63.18 -31.52 72.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.554 1.159 . . . . 0.0 110.974 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 3.0 ttpp -47.0 -42.7 18.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.335 179.921 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -53.86 -34.52 59.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . 0.434 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.2 OUTLIER -74.18 -57.5 3.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 109.567 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.41 -35.46 2.41 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.415 1.072 . . . . 0.0 111.028 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.684 ' O ' HG12 ' A' ' 109' ' ' VAL . 12.0 tt -68.17 77.33 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.562 0.801 . . . . 0.0 109.229 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -71.29 -31.42 67.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.241 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 111' ' ' GLU . 13.1 pttt -44.41 -29.96 0.77 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 109.311 -179.95 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.856 HG21 ' CE2' ' A' ' 101' ' ' PHE . 12.4 p -48.43 -34.39 5.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.4 ' HB1' ' HE2' ' A' ' 94' ' ' LYS . . . -63.6 -36.35 83.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.448 ' N ' ' O ' ' A' ' 108' ' ' LYS . 11.4 tp10 -73.78 -35.27 64.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 110.24 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -66.12 -52.98 43.47 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 110.337 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 8.4 p -66.08 -34.48 70.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.44 1.087 . . . . 0.0 109.37 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 21.6 ttm -62.65 -41.16 98.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.507 1.13 . . . . 0.0 111.033 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 8.6 mttt -74.9 -32.15 61.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.319 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.8 -46.49 81.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.364 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . 0.405 ' C ' ' N ' ' A' ' 119' ' ' ASN . 21.5 t70 -42.84 -67.72 0.25 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 43.85 29.14 0.28 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 1.153 . . . . 0.0 109.346 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . 0.405 ' N ' ' C ' ' A' ' 117' ' ' ASP . 24.0 m120 -108.68 -40.93 4.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 102.31 72.76 0.95 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.55 1.156 . . . . 0.0 110.959 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . 0.408 ' N ' ' OD1' ' A' ' 121' ' ' ASP . 5.4 p-10 -172.21 -43.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 0.778 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 86.78 21.51 50.22 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.499 1.125 . . . . 0.0 111.02 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 -122.77 166.71 14.51 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 0.746 . . . . 0.0 111.018 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 3.6 tt -156.36 161.01 2.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 25.8 p -129.22 -175.93 3.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 110.441 179.933 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . 0.433 HD23 ' O ' ' A' ' 90' ' ' GLY . 0.6 OUTLIER -73.93 -44.99 53.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.565 1.166 . . . . 0.0 109.331 -179.989 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.35 -46.88 84.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.148 . . . . 0.0 110.292 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 44.1 tt0 -60.54 -39.24 87.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 110.324 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . 0.553 ' CE1' ' CE1' ' A' ' 81' ' ' TYR . 51.6 t80 -69.61 -32.24 70.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 0.0 111.041 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . 0.47 HD12 ' HE2' ' A' ' 78' ' ' LYS . 7.9 tt -66.15 -52.78 45.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.279 -179.923 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -65.61 -43.12 90.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 110.338 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 4.1 t80 -52.45 -55.51 21.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -50.32 -31.37 14.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.128 . . . . 0.0 110.046 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.283 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.0 mtt . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.417 0.151 . . . . 0.0 111.054 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -61.24 -32.67 72.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.574 1.171 . . . . 0.0 109.324 179.927 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -74.42 -56.12 5.21 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.524 1.14 . . . . 0.0 110.249 -179.931 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -45.61 -34.3 3.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 109.282 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -47.52 -50.26 23.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.417 1.073 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.815 ' CZ ' HG21 ' A' ' 17' ' ' VAL . 0.6 OUTLIER -57.41 -33.06 67.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 111.03 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.67 -34.56 62.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.11 . . . . 0.0 109.363 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.6 tt0 -66.81 -59.8 3.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 110.323 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.44 ' O ' HD13 ' A' ' 9' ' ' ILE . 0.4 OUTLIER -44.68 -34.09 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 179.931 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 33.5 t0 -71.23 73.38 0.67 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.271 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 70.3 t -48.74 -42.76 13.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 109.259 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.2 m120 -44.58 -48.9 10.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 86.6 56.3 2.27 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.537 1.148 . . . . 0.0 111.024 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.424 ' OD2' ' HB3' ' A' ' 16' ' ' ALA . 3.9 p-10 -115.24 -36.4 4.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 0.762 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 103.59 18.09 15.35 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.462 1.102 . . . . 0.0 110.995 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.424 ' HB3' ' OD2' ' A' ' 14' ' ' ASP . . . -138.29 174.55 10.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 0.77 . . . . 0.0 109.285 -179.94 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.815 HG21 ' CZ ' ' A' ' 6' ' ' PHE . 5.1 m -138.16 -175.9 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 10.6 p -138.63 163.79 31.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 110.027 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.465 ' HA ' ' CE2' ' A' ' 42' ' ' PHE . 6.8 t80 -46.08 -49.09 16.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.577 1.173 . . . . 0.0 111.038 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 15.6 tt0 -65.83 -40.76 92.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.324 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -66.56 -33.33 75.44 Favored 'General case' 0 C--N 1.323 -0.543 0 O-C-N 124.5 1.125 . . . . 0.0 110.235 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.681 ' CG1' HD11 ' A' ' 38' ' ' LEU . 13.0 t -65.27 -57.61 10.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.42 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.3 OUTLIER -61.07 -29.91 70.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.506 1.129 . . . . 0.0 109.22 -179.906 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.42 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -65.43 -43.19 91.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.142 . . . . 0.0 109.304 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -64.74 -47.2 79.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 1.102 . . . . 0.0 110.997 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 2.1 t -61.93 -37.38 78.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 9.4 t -48.99 -29.63 5.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.519 1.137 . . . . 0.0 109.968 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.09 -29.61 68.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.151 . . . . 0.0 109.265 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -74.32 -79.27 0.09 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 2.2 mmt180 -121.56 -168.47 1.69 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.475 1.11 . . . . 0.0 110.297 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -154.69 47.69 0.57 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 0.0 109.295 -179.929 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.52 HG22 ' N ' ' A' ' 33' ' ' LYS . 12.6 mt -100.15 -76.12 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.563 1.164 . . . . 0.0 109.336 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.52 ' N ' HG22 ' A' ' 32' ' ' ILE . 0.0 OUTLIER -137.11 38.89 2.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.251 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.503 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 5.6 p-10 -65.63 -37.02 85.38 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.53 1.144 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.462 ' CD ' ' N ' ' A' ' 36' ' ' GLN . 1.5 pp20? -58.77 -51.9 68.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.339 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.462 ' N ' ' CD ' ' A' ' 35' ' ' GLU . 11.1 tt0 -70.73 -60.56 2.18 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.551 1.157 . . . . 0.0 110.258 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -44.8 -55.34 5.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.681 HD11 ' CG1' ' A' ' 22' ' ' VAL . 3.3 tm? -56.02 -43.25 77.59 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.39 1.056 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 19.9 tt0 -60.54 -31.57 70.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 0.0 110.268 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.427 HD22 ' HA ' ' A' ' 40' ' ' LEU . 0.2 OUTLIER -68.71 -60.83 2.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.294 179.959 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.466 HG23 ' N ' ' A' ' 42' ' ' PHE . 1.7 tp -54.67 -54.16 25.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.128 . . . . 0.0 109.358 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.466 ' N ' HG23 ' A' ' 41' ' ' ILE . 43.2 t80 -46.32 -59.95 2.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 111.034 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 1.6 mttm -50.6 -39.49 50.07 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.57 1.169 . . . . 0.0 109.358 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.21 -41.56 96.99 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 109.941 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.452 HD13 ' CD2' ' A' ' 61' ' ' PHE . 92.8 mt -74.47 -60.37 2.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -45.18 103.99 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -99.53 -43.17 6.62 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 109.26 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -72.3 -55.89 6.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 112.22 27.79 3.81 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.419 1.074 . . . . 0.0 111.061 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 9.3 p30 -76.76 -22.17 54.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 0.79 . . . . 0.0 109.283 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 69.9 20.34 76.02 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.474 1.109 . . . . 0.0 111.044 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -131.22 163.32 28.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 0.765 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.58 HG23 ' HB3' ' A' ' 57' ' ' GLU . 32.8 mt -141.66 152.32 19.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.559 1.162 . . . . 0.0 109.319 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.1 p30 -119.99 -176.02 3.1 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.407 1.067 . . . . 0.0 109.271 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 10.9 pt20 -57.64 -43.49 84.93 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.491 1.119 . . . . 0.0 110.321 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -65.9 -61.16 2.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 109.262 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.58 ' HB3' HG23 ' A' ' 53' ' ' ILE . 2.1 mt-10 -52.97 -33.44 51.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.158 . . . . 0.0 110.368 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 25.0 t80 -66.43 -50.52 63.11 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.443 1.089 . . . . 0.0 111.039 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -55.19 -39.2 69.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 2.3 mmtt -75.09 -30.1 60.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.301 179.931 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.452 ' CD2' HD13 ' A' ' 45' ' ' ILE . 12.5 t80 -61.77 -44.17 97.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.436 1.085 . . . . 0.0 111.027 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 2.3 t80 -62.85 -37.69 87.84 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 110.969 -179.928 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -50.03 -45.39 42.07 Favored Glycine 0 CA--C 1.529 0.913 0 O-C-N 124.439 1.087 . . . . 0.0 111.009 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 68.0 m -71.83 59.15 0.34 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 0.724 . . . . 0.0 110.0 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 1.4 mp -50.4 -65.13 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.55 1.157 . . . . 0.0 109.298 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -58.11 170.93 0.6 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -147.33 -133.96 2.46 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.514 1.134 . . . . 0.0 110.954 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -154.68 170.94 20.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 0.751 . . . . 0.0 110.299 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 21.5 t0 -167.57 174.29 7.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -87.14 47.24 1.47 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 60.9 p -52.56 -30.33 30.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.494 1.122 . . . . 0.0 109.966 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 30.7 m-20 -57.19 -34.92 68.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.562 1.164 . . . . 0.0 109.339 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 9.5 m-20 -75.05 -32.73 61.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.279 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 44.7 tttp -74.46 -54.59 7.26 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.378 1.049 . . . . 0.0 109.316 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -58.52 -36.84 61.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.473 1.108 . . . . 0.0 109.349 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -61.26 -55.5 28.92 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.521 1.138 . . . . 0.0 110.96 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.705 HD11 ' CE1' ' A' ' 129' ' ' PHE . 9.7 tt -63.22 -34.1 76.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.433 0.726 . . . . 0.0 109.341 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 12.5 tttt -59.76 -45.84 91.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 41.1 t -62.79 -53.19 50.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.58 1.175 . . . . 0.0 109.31 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -48.0 -53.6 15.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.698 ' CE1' HD12 ' A' ' 126' ' ' LEU . 1.2 t80 -59.29 -34.82 72.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.429 1.081 . . . . 0.0 111.096 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 2.6 tmtt? -65.49 -33.57 76.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -75.03 -35.41 61.94 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.603 1.189 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 1.5 mtm -71.19 -56.36 6.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.144 . . . . 0.0 111.027 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . 0.686 ' CG ' HD21 ' A' ' 92' ' ' LEU . 3.6 m-20 -72.21 62.23 0.48 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 11.0 p -75.95 -6.96 9.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.5 p-10 -89.57 -43.26 10.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.346 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 96.64 56.49 1.16 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.541 1.15 . . . . 0.0 111.005 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -98.4 -52.18 3.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 0.78 . . . . 0.0 109.281 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 120.67 -40.01 2.27 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.534 1.146 . . . . 0.0 110.967 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.65 ' C ' HD22 ' A' ' 92' ' ' LEU . 0.0 OUTLIER -120.18 154.77 34.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 0.784 . . . . 0.0 109.301 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . 0.686 HD21 ' CG ' ' A' ' 85' ' ' ASP . 3.1 mm? -119.88 171.25 8.56 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.327 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 30.0 p -129.0 176.04 8.2 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 110.41 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . 0.423 ' O ' ' HB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -69.98 -38.58 76.08 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 109.287 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -72.42 -36.84 68.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.151 . . . . 0.0 110.319 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 40.6 tt0 -72.92 -53.34 11.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 110.354 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . 0.536 HG22 ' CD2' ' A' ' 101' ' ' PHE . 2.0 p -54.66 -47.03 73.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.305 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . 0.476 ' O ' ' CB ' ' A' ' 102' ' ' LYS . 3.2 t -70.59 -30.06 66.64 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 110.397 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 2.8 m -66.77 -43.23 84.6 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 109.97 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -75.17 -52.73 10.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 111.037 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.568 ' CD2' ' CG1' ' A' ' 109' ' ' VAL . 4.4 m-85 -56.79 -50.46 72.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 111.058 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . 0.476 ' CB ' ' O ' ' A' ' 98' ' ' THR . 7.2 tmtm? -46.28 -36.34 6.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 22.4 tttt -52.35 -38.02 57.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.157 . . . . 0.0 109.284 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.5 OUTLIER -82.82 -49.81 9.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.127 . . . . 0.0 109.608 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 135.93 -18.36 3.8 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.543 1.152 . . . . 0.0 111.007 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.538 ' O ' HG12 ' A' ' 109' ' ' VAL . 1.2 tp -72.15 73.03 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.443 0.731 . . . . 0.0 109.263 -179.935 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.723 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 8.4 pt-20 -75.03 -29.82 60.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.443 1.089 . . . . 0.0 110.269 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.6 OUTLIER -45.08 -57.48 3.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.601 1.188 . . . . 0.0 109.304 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.701 ' O ' HG23 ' A' ' 113' ' ' VAL . 2.6 p -45.32 -33.18 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.425 1.078 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.723 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -65.54 -44.71 86.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.154 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 108' ' ' LYS . 1.1 tp10 -66.85 -41.05 87.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 110.272 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -66.47 -39.45 88.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.538 1.148 . . . . 0.0 110.32 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . 0.701 HG23 ' O ' ' A' ' 109' ' ' VAL . 53.4 t -70.27 -34.51 58.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -67.1 -40.55 86.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 110.959 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -30.24 60.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.296 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . 0.422 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -61.67 -51.64 67.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.248 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 20.8 t70 -69.21 69.24 0.21 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.283 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . 0.422 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -108.95 27.88 9.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.097 . . . . 0.0 109.323 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . 0.527 ' H ' ' ND2' ' A' ' 119' ' ' ASN . 0.9 OUTLIER -98.24 -22.23 16.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 95.86 83.86 1.67 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.524 1.14 . . . . 0.0 110.95 179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -158.05 -49.35 0.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.522 0.778 . . . . 0.0 109.298 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . 0.453 ' C ' ' CD1' ' A' ' 123' ' ' TYR . . . 104.43 -24.62 28.34 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.49 1.118 . . . . 0.0 111.062 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.453 ' CD1' ' C ' ' A' ' 122' ' ' GLY . 1.1 m-85 -125.62 -179.37 4.61 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 0.75 . . . . 0.0 110.978 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 14.1 tt -155.4 166.32 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 109.262 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 18.3 p -119.85 169.94 9.69 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.377 1.048 . . . . 0.0 110.374 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . 0.706 ' O ' HD23 ' A' ' 126' ' ' LEU . 2.6 tt -60.71 -50.56 73.01 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.432 1.083 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -57.75 -51.12 70.88 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.501 1.126 . . . . 0.0 110.327 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 73.3 tt0 -57.67 -41.77 82.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.323 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . 0.705 ' CE1' HD11 ' A' ' 77' ' ' LEU . 2.4 t80 -59.55 -52.47 65.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 111.001 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . 0.726 HD13 ' C ' ' A' ' 130' ' ' LEU . 1.5 tm? -53.33 -60.18 3.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 109.313 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . 0.538 ' N ' HD13 ' A' ' 130' ' ' LEU . 2.6 tt0 -53.41 -31.88 47.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -74.67 -38.55 62.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.973 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 21.3 t -49.01 -30.95 6.71 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.029 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 5.2 tp . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.362 179.924 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.358 0 CA-C-O 120.502 0.191 . . . . 0.0 111.01 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.409 ' C ' ' N ' ' A' ' 4' ' ' ALA . . . -73.41 -52.06 15.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.221 -179.907 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 13.3 pt-20 -41.26 -29.81 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.087 . . . . 0.0 110.252 -179.93 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.409 ' N ' ' C ' ' A' ' 2' ' ' ALA . . . -48.05 -41.04 24.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 6.9 mp -46.01 -59.76 2.66 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.555 1.159 . . . . 0.0 109.309 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.96 ' CZ ' HG21 ' A' ' 17' ' ' VAL . 4.0 t80 -52.38 -30.48 29.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.1 -35.62 64.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.431 1.082 . . . . 0.0 109.341 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 12.2 tt0 -65.44 -50.54 65.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 0.0 110.3 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -45.26 -36.03 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 109.276 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.411 ' O ' ' N ' ' A' ' 13' ' ' GLY . 0.5 OUTLIER -70.17 75.0 0.51 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.274 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 69.1 t -49.46 -49.54 18.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.476 1.11 . . . . 0.0 109.348 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . 0.455 HD22 ' N ' ' A' ' 14' ' ' ASP . 0.7 OUTLIER -54.96 -26.31 35.54 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 179.938 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.411 ' N ' ' O ' ' A' ' 10' ' ' ASP . . . 65.64 60.15 6.9 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.476 ' OD1' ' HB3' ' A' ' 16' ' ' ALA . 0.6 OUTLIER -103.79 -38.09 7.19 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.479 0.752 . . . . 0.0 109.25 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 101.63 35.31 4.11 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.465 1.103 . . . . 0.0 111.068 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.476 ' HB3' ' OD1' ' A' ' 14' ' ' ASP . . . -156.53 159.13 38.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 0.791 . . . . 0.0 109.352 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.96 HG21 ' CZ ' ' A' ' 6' ' ' PHE . 2.0 t -121.53 155.66 25.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.554 1.159 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 14.7 p -119.9 175.76 5.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 0.0 110.035 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.593 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 7.2 p90 -58.38 -43.76 88.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.981 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.593 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 1.5 tt0 -73.5 -34.98 65.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.323 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -68.85 -44.2 73.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 0.0 110.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.988 ' CG1' HD11 ' A' ' 38' ' ' LEU . 3.9 p -65.85 -37.15 79.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.415 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -70.14 -33.08 71.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.581 1.176 . . . . 0.0 109.235 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.415 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -68.48 -40.53 80.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -67.27 -51.7 49.7 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.593 1.183 . . . . 0.0 111.06 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . 0.428 ' CG1' ' HB2' ' A' ' 34' ' ' ASN . 0.7 OUTLIER -60.36 -44.68 96.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.574 1.171 . . . . 0.0 109.283 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.417 ' N ' ' CG1' ' A' ' 26' ' ' VAL . 41.8 t -48.53 -34.72 11.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.555 1.159 . . . . 0.0 110.024 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.6 tttt -43.61 -29.41 0.49 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.405 ' N ' ' C ' ' A' ' 27' ' ' SER . 6.6 tptt -74.73 -79.43 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 0.0 109.334 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 23.3 mtp180 -135.22 -175.84 4.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 110.321 179.935 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.73 57.59 1.5 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.319 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -93.75 -37.14 7.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 109.301 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 174.97 41.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.502 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 2.1 p-10 -70.88 -29.02 64.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -56.3 -60.24 3.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 110.291 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 13.5 tt0 -64.92 -61.41 2.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -41.75 -56.85 2.52 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.988 HD11 ' CG1' ' A' ' 22' ' ' VAL . 3.4 tm? -52.04 -45.83 64.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.96 -36.22 74.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 110.262 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -65.81 -62.33 1.57 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.137 . . . . 0.0 109.302 -179.93 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.407 HG22 ' HA ' ' A' ' 38' ' ' LEU . 5.2 tp -49.19 -51.69 12.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.229 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.447 ' CE2' ' HA ' ' A' ' 19' ' ' TYR . 8.1 t80 -50.91 -56.92 10.0 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.431 1.082 . . . . 0.0 111.019 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -52.13 -30.23 25.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 0.0 109.331 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.66 -61.88 1.68 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 110.012 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.862 HD12 ' N ' ' A' ' 46' ' ' ASP . 2.9 pp -57.32 -47.55 84.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 0.0 109.267 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . 0.862 ' N ' HD12 ' A' ' 45' ' ' ILE . 0.7 OUTLIER -69.63 92.84 0.67 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.314 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -76.02 -33.54 59.67 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -75.05 -46.07 37.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 89.2 39.91 6.28 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.481 1.113 . . . . 0.0 111.04 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . 0.438 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 4.7 p-10 -80.83 -12.77 59.38 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.466 0.745 . . . . 0.0 109.317 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 79.94 -1.34 79.74 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.558 1.161 . . . . 0.0 111.067 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . 0.444 ' O ' HG23 ' A' ' 53' ' ' ILE . 2.1 mt-10 -128.89 170.19 13.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 0.781 . . . . 0.0 110.309 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.54 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.3 OUTLIER -156.66 176.53 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.277 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -119.87 -177.92 3.52 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.433 1.083 . . . . 0.0 109.259 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 13.8 pt20 -60.58 -31.4 70.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.148 . . . . 0.0 110.329 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -68.4 -60.22 2.6 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.54 ' CD ' HG22 ' A' ' 53' ' ' ILE . 41.3 mt-10 -56.42 -31.07 63.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.359 179.926 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.774 ' CD1' ' CE1' ' A' ' 6' ' ' PHE . 3.4 t80 -68.41 -50.05 55.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -56.02 -47.31 78.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.331 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 10.1 mttp -66.79 -37.67 85.03 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.525 1.141 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -60.82 -37.12 80.92 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.5 1.125 . . . . 0.0 110.935 -179.938 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 9.7 t80 -40.86 -31.02 0.14 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.954 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 174.99 83.59 0.06 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.462 1.102 . . . . 0.0 111.049 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 34.9 p -137.33 46.11 2.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 0.777 . . . . 0.0 109.969 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.763 ' O ' HG23 ' A' ' 65' ' ' ILE . 0.0 OUTLIER -159.64 74.91 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 109.267 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -95.85 86.58 4.39 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.476 1.11 . . . . 0.0 110.292 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -125.67 -143.91 6.1 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.471 1.107 . . . . 0.0 110.972 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -150.43 175.54 11.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 0.753 . . . . 0.0 110.308 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -74.25 176.53 6.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 2.0 tp -81.52 62.58 5.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 109.321 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.49 -38.53 62.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.092 . . . . 0.0 109.974 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -50.34 -29.84 10.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 15.8 t70 -64.83 -53.62 43.93 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.457 1.098 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 6.0 mmtm -67.7 -37.8 82.79 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.464 1.103 . . . . 0.0 109.352 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 3.2 mm -54.52 -35.44 31.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.269 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -62.3 -58.84 10.8 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.552 1.157 . . . . 0.0 111.032 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.2 mp -57.02 -30.21 64.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 0.742 . . . . 0.0 109.275 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.44 -51.57 59.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.281 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 2.7 t -55.66 -44.38 76.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.504 1.127 . . . . 0.0 109.242 -179.95 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.01 -49.84 75.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.38 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 6.3 t80 -51.41 -51.36 55.41 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.134 . . . . 0.0 110.99 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.498 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -65.32 -33.84 76.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -57.27 -43.14 82.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 109.287 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . 0.458 ' HA ' ' CZ ' ' A' ' 100' ' ' PHE . 11.3 mtt -62.57 -34.69 77.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 111.051 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 70.3 m-20 -77.07 75.98 3.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 12.1 p -67.13 -22.93 29.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 0.0 109.363 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.441 ' OD1' ' N ' ' A' ' 88' ' ' GLY . 3.0 p30 -75.07 -44.56 46.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.253 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . 0.441 ' N ' ' OD1' ' A' ' 87' ' ' ASP . . . 97.51 75.9 1.26 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.507 1.13 . . . . 0.0 110.969 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -129.51 -47.72 1.17 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 0.749 . . . . 0.0 109.299 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 104.51 30.01 5.13 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -146.99 152.82 39.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 0.782 . . . . 0.0 109.312 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . 0.555 HD21 ' HB ' ' A' ' 97' ' ' VAL . 0.2 OUTLIER -134.05 157.15 46.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.434 1.084 . . . . 0.0 109.325 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . 0.518 HG22 ' CD2' ' A' ' 123' ' ' TYR . 1.7 p -119.72 176.89 5.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.414 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . 0.557 ' HE2' ' HB1' ' A' ' 110' ' ' ALA . 4.4 tmtt? -68.32 -35.53 77.93 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -72.41 -33.73 67.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.429 1.081 . . . . 0.0 110.279 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.8 tt0 -71.57 -52.54 17.62 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.255 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . 0.555 ' HB ' HD21 ' A' ' 92' ' ' LEU . 0.5 OUTLIER -57.02 -48.82 81.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.304 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . 0.696 ' OG1' ' HB2' ' A' ' 110' ' ' ALA . 1.4 t -66.96 -30.58 70.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.407 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -63.68 -47.24 82.03 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.531 1.145 . . . . 0.0 110.015 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.458 ' CZ ' ' HA ' ' A' ' 84' ' ' MET . 1.1 m-85 -74.47 -38.01 63.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.997 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.742 ' CE2' HG21 ' A' ' 109' ' ' VAL . 4.8 m-85 -66.93 -30.82 71.07 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.449 1.093 . . . . 0.0 110.935 -179.948 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.38 -37.27 4.85 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.14 . . . . 0.0 109.272 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -51.18 -38.98 55.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.553 1.158 . . . . 0.0 109.239 -179.931 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . 0.44 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.2 OUTLIER -70.91 -57.1 4.92 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.565 1.166 . . . . 0.0 109.61 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.69 -22.59 4.33 Favored Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.515 1.134 . . . . 0.0 111.004 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.713 HG23 ' O ' ' A' ' 106' ' ' ILE . 4.5 tt -74.83 80.2 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.531 0.783 . . . . 0.0 109.223 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.441 ' HG2' ' N ' ' A' ' 108' ' ' LYS . 0.8 OUTLIER -73.08 -29.35 62.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 110.304 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.441 ' N ' ' HG2' ' A' ' 107' ' ' GLU . 0.0 OUTLIER -46.59 -30.47 2.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.291 179.921 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.742 HG21 ' CE2' ' A' ' 101' ' ' PHE . 0.5 OUTLIER -47.12 -38.51 4.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.261 -179.949 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.696 ' HB2' ' OG1' ' A' ' 98' ' ' THR . . . -61.71 -39.34 91.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 108' ' ' LYS . 4.3 tp10 -66.0 -40.05 90.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 19.8 mm-40 -71.16 -34.51 71.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.472 1.107 . . . . 0.0 110.269 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . 0.453 HG23 ' O ' ' A' ' 109' ' ' VAL . 40.8 t -72.38 -34.59 49.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -72.63 -37.57 68.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.442 1.089 . . . . 0.0 110.981 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 54.8 mttt -75.01 -31.51 61.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -71.08 -39.39 72.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 11.1 t0 -76.56 69.68 3.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.579 1.174 . . . . 0.0 109.273 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -87.85 47.62 1.53 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.542 1.151 . . . . 0.0 109.351 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 8.2 m120 -111.33 -48.92 3.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 107.91 55.38 0.61 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.496 1.123 . . . . 0.0 111.033 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 8.1 p-10 -138.86 -51.02 0.54 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 0.774 . . . . 0.0 109.332 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 95.44 18.82 31.89 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.474 1.109 . . . . 0.0 111.01 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.518 ' CD2' HG22 ' A' ' 93' ' ' THR . 25.8 m-85 -139.04 174.79 10.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.421 0.718 . . . . 0.0 110.984 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . 0.513 ' CG2' HD23 ' A' ' 92' ' ' LEU . 7.1 tt -158.67 159.48 2.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 64.7 p -124.02 158.33 32.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 110.436 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . 0.98 HD13 ' N ' ' A' ' 127' ' ' GLU . 0.0 OUTLIER -58.82 -30.38 67.59 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.544 1.153 . . . . 0.0 109.274 179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . 0.98 ' N ' HD13 ' A' ' 126' ' ' LEU . 0.8 OUTLIER -71.15 -50.49 32.83 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 110.313 -179.975 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 62.9 tt0 -67.87 -36.73 80.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.519 1.137 . . . . 0.0 110.323 179.931 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 73.0 t80 -63.91 -44.72 92.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 110.985 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 10.1 tp -64.44 -46.2 84.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -59.76 -33.52 71.78 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.559 1.162 . . . . 0.0 110.283 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -70.98 -29.65 65.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 111.019 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 17.7 t -53.67 -34.27 58.12 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.115 . . . . 0.0 110.045 179.923 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.421 1.076 . . . . 0.0 109.341 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 28.7 mtt . . . . . 0 N--CA 1.453 -0.318 0 CA-C-O 120.533 0.206 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -66.5 -54.2 26.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 109.193 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -58.38 -57.8 11.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.555 1.16 . . . . 0.0 110.294 -179.926 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -45.21 -32.73 2.0 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.126 . . . . 0.0 109.308 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -71.36 -58.5 3.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.358 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.446 ' CZ ' HG13 ' A' ' 17' ' ' VAL . 21.1 t80 -49.82 -37.08 28.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.534 1.146 . . . . 0.0 110.984 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -41.2 59.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.9 tt0 -51.59 -56.91 10.86 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.378 1.049 . . . . 0.0 110.293 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.445 ' HB ' ' CE1' ' A' ' 25' ' ' PHE . 0.4 OUTLIER -52.2 -40.44 30.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.402 ' OD1' ' CG ' ' A' ' 12' ' ' ASN . 34.6 t0 -67.99 70.85 0.15 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.416 ' N ' ' O ' ' A' ' 9' ' ' ILE . 73.6 t -53.57 -51.91 38.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.074 . . . . 0.0 109.335 179.934 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . 0.454 ' OD1' ' N ' ' A' ' 12' ' ' ASN . 1.3 p-10 -47.79 -52.61 18.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 95.11 52.5 1.75 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.509 1.131 . . . . 0.0 111.024 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 41.1 p-10 -102.1 -12.27 18.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 0.765 . . . . 0.0 109.329 179.935 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 79.57 18.72 72.75 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.473 1.108 . . . . 0.0 111.01 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.574 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -144.25 159.15 43.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 0.784 . . . . 0.0 109.329 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.55 HG23 HG13 ' A' ' 53' ' ' ILE . 34.2 m -121.55 -169.86 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.462 1.101 . . . . 0.0 109.316 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . 0.704 ' O ' HG23 ' A' ' 22' ' ' VAL . 6.4 p -146.45 166.63 25.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.552 1.158 . . . . 0.0 109.925 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.562 ' HB2' ' CE1' ' A' ' 42' ' ' PHE . 3.4 t80 -51.65 -46.65 63.8 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 110.996 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -65.34 -46.42 80.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 110.312 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.422 ' O ' ' HB3' ' A' ' 24' ' ' ALA . 4.6 mt-10 -63.36 -38.71 92.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.289 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.881 HG12 HD11 ' A' ' 38' ' ' LEU . 47.8 t -58.91 -57.53 10.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.253 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.771 ' HB3' HD22 ' A' ' 38' ' ' LEU . 6.2 ptmt -59.78 -29.32 68.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.422 ' HB3' ' O ' ' A' ' 21' ' ' GLU . . . -65.73 -37.18 85.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.445 ' CE1' ' HB ' ' A' ' 9' ' ' ILE . 0.2 OUTLIER -73.4 -45.48 54.46 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.433 1.083 . . . . 0.0 110.995 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 2.8 t -62.24 -58.11 9.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.426 ' C ' ' N ' ' A' ' 29' ' ' LYS . 20.8 t -42.15 -48.02 4.72 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.11 . . . . 0.0 110.019 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 7.0 tptt -40.4 -30.43 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.426 ' N ' ' C ' ' A' ' 27' ' ' SER . 3.2 mttp -87.12 -88.64 0.13 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.431 1.082 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.57 ' CD ' HD11 ' A' ' 32' ' ' ILE . 45.6 mtt-85 -111.56 -158.58 0.65 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.299 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -156.85 50.39 0.48 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.585 HG23 ' CD1' ' A' ' 75' ' ' ILE . 2.5 mt -85.06 69.32 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.447 1.092 . . . . 0.0 109.335 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.428 ' CG ' ' O ' ' A' ' 32' ' ' ILE . 12.3 pttt 45.48 29.18 0.57 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.57 1.169 . . . . 0.0 109.309 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.525 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 2.4 p-10 -52.79 -28.15 21.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.522 1.139 . . . . 0.0 109.252 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 30.9 tt0 -48.91 -60.91 2.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.402 1.064 . . . . 0.0 110.257 -179.906 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.402 ' O ' ' N ' ' A' ' 39' ' ' GLN . 4.6 tt0 -68.55 -62.99 1.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 110.288 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 36' ' ' GLN . 0.1 OUTLIER -40.53 -60.76 1.05 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 0.0 109.318 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.881 HD11 HG12 ' A' ' 22' ' ' VAL . 0.6 OUTLIER -51.66 -42.34 62.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 109.346 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.402 ' N ' ' O ' ' A' ' 36' ' ' GLN . 1.2 tm0? -60.51 -36.43 78.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.355 179.922 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.44 -62.03 1.55 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.417 1.073 . . . . 0.0 109.3 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.562 HG23 ' H ' ' A' ' 42' ' ' PHE . 5.6 tp -52.23 -59.65 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.419 1.074 . . . . 0.0 109.327 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.562 ' CE1' ' HB2' ' A' ' 19' ' ' TYR . 54.9 t80 -43.78 -60.32 1.85 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 110.986 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.64 -51.05 40.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 42.0 m -53.95 -38.82 65.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.561 1.163 . . . . 0.0 110.05 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 47' ' ' ALA . 7.8 mm -72.98 -60.34 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -53.49 91.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.34 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -81.75 -44.49 16.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.264 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . 0.406 ' OD1' ' N ' ' A' ' 49' ' ' GLY . 1.1 p30 -66.75 -43.58 83.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.333 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . 0.406 ' N ' ' OD1' ' A' ' 48' ' ' ASP . . . 89.77 25.76 26.55 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.431 1.082 . . . . 0.0 110.983 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 5.2 p30 -68.26 -14.15 62.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 0.769 . . . . 0.0 109.291 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 81.79 -8.31 60.01 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.494 1.121 . . . . 0.0 111.006 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -127.3 157.34 40.15 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 0.793 . . . . 0.0 110.307 179.918 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.574 ' O ' ' HB1' ' A' ' 16' ' ' ALA . 0.9 OUTLIER -136.6 177.89 5.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.397 1.061 . . . . 0.0 109.314 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 24.4 p-10 -120.35 -175.31 2.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.296 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.3 pm0 -62.58 -31.37 72.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 110.309 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 60.4 t30 -68.88 -59.76 2.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.265 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -56.74 -29.6 62.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 110.341 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 62.9 t80 -70.55 -43.74 68.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 110.921 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -61.82 -48.66 79.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.48 -31.81 71.35 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.54 1.15 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.436 ' CD1' ' C ' ' A' ' 61' ' ' PHE . 1.3 t80 -65.4 -37.37 86.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.973 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . 0.417 ' HD1' ' HG ' ' A' ' 64' ' ' SER . 2.0 t80 -45.96 -59.4 2.86 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.539 1.149 . . . . 0.0 110.984 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 40.53 85.09 0.01 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.53 1.144 . . . . 0.0 111.038 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . 0.417 ' HG ' ' HD1' ' A' ' 62' ' ' TYR . 2.0 m -113.87 54.71 0.74 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 0.735 . . . . 0.0 109.97 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 1.9 pt -68.11 -32.1 54.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.314 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -174.44 -167.55 0.33 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 110.239 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -166.07 146.43 11.01 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.489 1.118 . . . . 0.0 111.058 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 10.3 pt20 -87.23 168.93 12.77 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 0.784 . . . . 0.0 110.285 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 2.2 t0 -146.36 97.88 3.0 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -164.33 -67.99 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.252 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 74' ' ' LYS . 72.6 m -62.24 -42.71 99.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.422 1.076 . . . . 0.0 109.98 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -47.75 -29.72 3.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 109.295 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 10.9 t0 -64.28 -42.8 96.24 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 0.0 109.346 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . 0.411 ' N ' ' O ' ' A' ' 71' ' ' SER . 0.0 OUTLIER -75.21 -41.26 58.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.391 179.921 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.64 ' O ' HG23 ' A' ' 79' ' ' VAL . 43.6 mt -62.85 -29.72 47.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -58.56 -56.79 23.33 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.521 1.138 . . . . 0.0 110.952 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.503 ' O ' ' CD2' ' A' ' 81' ' ' TYR . 2.1 tp -64.21 -37.42 87.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 0.784 . . . . 0.0 109.357 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.46 -50.8 70.64 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.55 1.156 . . . . 0.0 109.341 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . 0.64 HG23 ' O ' ' A' ' 75' ' ' ILE . 73.3 t -58.66 -58.57 6.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.424 1.078 . . . . 0.0 109.318 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -42.72 -50.14 5.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 1.081 . . . . 0.0 109.254 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.503 ' CD2' ' O ' ' A' ' 77' ' ' LEU . 14.5 m-85 -61.44 -35.57 77.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 111.007 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.468 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 3.9 tmtt? -66.27 -41.65 89.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.457 1.098 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -66.02 -51.59 56.88 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.424 1.077 . . . . 0.0 109.265 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -46.31 -52.36 12.87 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.494 1.121 . . . . 0.0 110.96 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -69.87 94.59 0.85 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 109.314 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 58.3 t -104.61 97.68 5.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.506 1.129 . . . . 0.0 109.249 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -177.43 -49.91 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.35 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 113.29 56.59 0.42 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.499 1.124 . . . . 0.0 110.999 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -122.5 -51.82 1.94 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.506 0.768 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 90.91 1.56 73.03 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.481 1.113 . . . . 0.0 110.907 179.876 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.599 ' C ' HD22 ' A' ' 92' ' ' LEU . 0.1 OUTLIER -122.07 152.02 40.26 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 0.758 . . . . 0.0 109.311 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . 0.599 HD22 ' C ' ' A' ' 91' ' ' LYS . 3.7 mm? -126.04 169.63 12.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.115 . . . . 0.0 109.36 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . 0.419 ' OG1' ' CB ' ' A' ' 96' ' ' GLU . 82.5 p -133.84 175.36 9.52 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 0.0 110.402 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . 0.546 ' O ' HG22 ' A' ' 98' ' ' THR . 1.9 tmtt? -74.17 -38.03 63.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 109.272 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . 0.587 ' HA ' HG22 ' A' ' 98' ' ' THR . 0.0 OUTLIER -75.24 -35.5 61.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.274 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.419 ' CB ' ' OG1' ' A' ' 93' ' ' THR . 68.9 tt0 -72.02 -37.69 69.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 110.251 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 2.9 t -73.42 -54.68 14.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . 0.587 HG22 ' HA ' ' A' ' 95' ' ' GLU . 14.6 t -58.31 -33.48 69.53 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 110.486 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . 0.411 ' CB ' ' O ' ' A' ' 95' ' ' GLU . 26.7 t -67.4 -58.92 3.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.974 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -53.84 -44.33 70.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.153 . . . . 0.0 110.956 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.587 ' CE2' HG21 ' A' ' 109' ' ' VAL . 9.4 m-85 -69.79 -30.06 67.51 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 111.062 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -40.7 -30.13 0.11 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.524 1.14 . . . . 0.0 109.344 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . 0.429 ' N ' ' C ' ' A' ' 101' ' ' PHE . 1.5 mttm -41.51 -33.76 0.48 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.535 1.147 . . . . 0.0 109.316 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . 0.463 ' HB3' HG23 ' A' ' 106' ' ' ILE . 2.9 m-70 -101.28 -40.28 7.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.6 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 95.41 18.89 31.73 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.514 1.134 . . . . 0.0 110.951 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.463 HG23 ' HB3' ' A' ' 104' ' ' HIS . 0.0 OUTLIER -70.89 65.36 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.477 0.751 . . . . 0.0 109.284 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.644 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.7 OUTLIER -39.83 -29.71 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.325 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.428 ' N ' ' C ' ' A' ' 106' ' ' ILE . 6.6 tppt? -46.66 -48.72 19.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.095 . . . . 0.0 109.329 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.587 HG21 ' CE2' ' A' ' 101' ' ' PHE . 0.9 OUTLIER -51.17 -32.72 12.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.268 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.644 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -61.83 -46.12 90.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.24 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 16.3 tt0 -67.73 -43.92 78.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 110.311 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 2.1 mm-40 -59.52 -35.37 74.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 110.281 -179.927 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 2.6 t -69.59 -50.23 52.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 0.0 109.246 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.58 -41.1 63.32 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 110.958 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 12.2 mmtt -75.24 -32.33 61.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.246 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.83 -53.12 51.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.127 . . . . 0.0 109.275 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . 0.469 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 2.9 t70 -47.43 -57.83 4.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.422 1.076 . . . . 0.0 109.282 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . 0.469 ' HB3' ' O ' ' A' ' 117' ' ' ASP . . . 70.32 -60.96 0.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 1.158 . . . . 0.0 109.262 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . 0.412 ' N ' ' O ' ' A' ' 117' ' ' ASP . 11.5 m120 -44.63 -41.59 6.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 83.72 70.66 1.34 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . 0.416 ' OD1' ' N ' ' A' ' 123' ' ' TYR . 0.8 OUTLIER -139.34 -47.45 0.47 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.569 0.805 . . . . 0.0 109.341 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 103.07 40.29 2.48 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.517 1.136 . . . . 0.0 111.007 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.416 ' N ' ' OD1' ' A' ' 121' ' ' ASP . 25.8 t80 -160.16 120.3 2.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 0.793 . . . . 0.0 111.031 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 18.2 tt -119.97 164.37 16.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 109.268 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -122.54 -173.85 2.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.493 1.12 . . . . 0.0 110.393 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 1.3 tp -75.75 -60.11 2.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.257 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -52.9 -39.79 63.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 44.8 tt0 -65.31 -30.59 71.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 0.0 110.297 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.41 -38.68 63.02 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.444 1.09 . . . . 0.0 110.981 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -65.22 -54.63 26.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.256 -179.908 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -61.87 -38.58 88.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.575 1.172 . . . . 0.0 110.275 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 22.7 t80 -52.82 -37.9 60.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 110.988 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 47.1 t -51.07 -32.46 22.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.947 -179.902 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 18.8 tp . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 109.334 179.993 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.522 0.201 . . . . 0.0 111.012 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -49.57 -31.79 11.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -57.97 -31.98 67.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 110.219 -179.932 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -66.02 -33.53 76.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.435 1.084 . . . . 0.0 109.277 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -63.37 -60.09 3.84 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.584 1.178 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.703 ' CE2' ' CE1' ' A' ' 58' ' ' PHE . 0.1 OUTLIER -41.42 -34.26 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.125 . . . . 0.0 111.091 179.925 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.401 ' O ' ' CB ' ' A' ' 10' ' ' ASP . 0.5 OUTLIER -74.13 -57.36 4.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.418 1.074 . . . . 0.0 109.304 179.928 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 17.0 tt0 -49.26 -57.6 6.51 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.562 1.164 . . . . 0.0 110.35 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.402 ' O ' ' N ' ' A' ' 11' ' ' VAL . 7.2 mt -46.65 -30.54 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.401 ' CB ' ' O ' ' A' ' 7' ' ' LYS . 8.1 t0 -69.4 68.86 0.23 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.161 . . . . 0.0 109.304 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.402 ' N ' ' O ' ' A' ' 9' ' ' ILE . 69.7 t -53.49 -27.95 15.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.559 1.162 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.0 m120 -44.58 -44.18 8.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 90.39 31.83 10.14 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.409 1.068 . . . . 0.0 111.006 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.432 ' OD1' ' N ' ' A' ' 15' ' ' GLY . 2.7 p30 -115.29 -38.38 3.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 0.734 . . . . 0.0 109.277 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . 0.432 ' N ' ' OD1' ' A' ' 14' ' ' ASP . . . 80.72 61.98 2.09 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.488 1.118 . . . . 0.0 111.017 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -142.42 167.65 21.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 0.784 . . . . 0.0 109.298 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.541 HG12 ' N ' ' A' ' 18' ' ' SER . 85.6 t -120.38 167.43 13.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.357 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . 0.541 ' N ' HG12 ' A' ' 17' ' ' VAL . 25.1 p -156.29 176.69 12.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.964 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.792 ' CE1' ' CD1' ' A' ' 42' ' ' PHE . 14.6 m-85 -58.08 -43.59 87.12 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.423 1.077 . . . . 0.0 110.947 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.613 ' O ' ' HB2' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -76.15 -31.51 58.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.339 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.421 ' N ' ' HG3' ' A' ' 20' ' ' GLU . 1.7 mt-10 -71.09 -43.33 67.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.562 1.164 . . . . 0.0 110.315 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.502 ' O ' HG22 ' A' ' 26' ' ' VAL . 9.0 p -70.31 -47.33 67.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 109.322 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.448 ' HA ' ' CG2' ' A' ' 26' ' ' VAL . 0.0 OUTLIER -65.22 -30.83 71.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.277 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.613 ' HB2' ' O ' ' A' ' 20' ' ' GLU . . . -67.05 -54.88 17.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.436 1.085 . . . . 0.0 109.342 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -53.07 -56.71 14.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 110.944 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . 0.617 HG11 HD23 ' A' ' 38' ' ' LEU . 35.9 m -56.33 -54.16 31.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 109.352 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.533 ' N ' HG23 ' A' ' 26' ' ' VAL . 92.7 p -52.82 -29.85 30.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 110.061 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -58.53 -43.08 89.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.115 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -115.98 26.29 10.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.578 1.174 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.482 ' CG ' ' O ' ' A' ' 26' ' ' VAL . 59.3 mmt-85 -140.21 -171.39 3.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.362 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.524 ' O ' ' N ' ' A' ' 33' ' ' LYS . . . -94.82 106.29 18.27 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.456 ' C ' ' O ' ' A' ' 31' ' ' ALA . 9.3 mt -36.12 95.09 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.545 1.153 . . . . 0.0 109.29 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.524 ' N ' ' O ' ' A' ' 31' ' ' ALA . 14.6 tttt 167.76 -31.43 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.446 ' O ' ' N ' ' A' ' 36' ' ' GLN . 16.5 t-20 -44.83 -28.74 0.68 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -38.34 -30.6 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.319 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.51 ' O ' HD23 ' A' ' 40' ' ' LEU . 57.3 tt0 -66.1 -60.9 2.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.35 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.35 -54.33 30.41 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.617 HD23 HG11 ' A' ' 26' ' ' VAL . 0.4 OUTLIER -42.18 -60.67 1.38 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 109.328 -179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 64.7 mt-30 -50.98 -48.78 61.18 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 1.078 . . . . 0.0 110.273 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.51 HD23 ' O ' ' A' ' 36' ' ' GLN . 1.6 mm? -45.92 -60.17 2.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 -179.941 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 4.3 mt -57.66 -55.6 20.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.566 1.166 . . . . 0.0 109.295 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.792 ' CD1' ' CE1' ' A' ' 19' ' ' TYR . 14.6 t80 -39.17 -60.54 0.88 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 111.003 179.914 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 33.0 tttt -53.03 -46.03 68.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.65 -60.23 3.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.154 . . . . 0.0 110.002 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.458 ' O ' ' N ' ' A' ' 47' ' ' ALA . 3.3 tt -61.48 -47.11 94.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 109.329 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 26.5 t70 -46.54 95.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.355 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -87.05 -11.05 51.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.236 -179.9 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -81.62 -48.75 11.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 89.98 18.21 51.38 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.49 1.119 . . . . 0.0 111.017 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . 0.442 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 4.8 p-10 -81.98 -34.29 29.77 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 0.741 . . . . 0.0 109.308 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . 0.578 ' HA2' ' CE2' ' A' ' 19' ' ' TYR . . . 104.12 -12.59 52.29 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.44 1.087 . . . . 0.0 111.067 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . 0.412 ' O ' ' ND2' ' A' ' 50' ' ' ASN . 7.1 mp0 -120.23 173.34 7.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.407 0.71 . . . . 0.0 110.306 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.95 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -146.88 -171.8 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 109.346 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -130.32 -176.95 4.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 79.1 mt-30 -56.45 -53.52 56.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 4.2 m-20 -59.44 -57.78 11.46 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.107 . . . . 0.0 109.313 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.95 ' CD ' HG22 ' A' ' 53' ' ' ILE . 1.7 tt0 -50.22 -38.9 42.68 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.543 1.152 . . . . 0.0 110.262 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.703 ' CE1' ' CE2' ' A' ' 6' ' ' PHE . 1.9 t80 -65.17 -46.65 79.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.466 1.104 . . . . 0.0 111.003 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.87 -49.53 68.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.352 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.75 -41.85 97.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.601 1.188 . . . . 0.0 109.261 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 4.9 t80 -58.13 -40.15 80.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 110.98 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 85.3 t80 -73.38 -51.07 18.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.133 . . . . 0.0 111.047 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 117.73 109.22 2.48 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.557 1.16 . . . . 0.0 110.976 179.944 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 4.0 m -52.95 -57.64 9.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 0.761 . . . . 0.0 109.978 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.676 HG22 ' O ' ' A' ' 65' ' ' ILE . 6.1 mt -134.46 51.43 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.554 1.159 . . . . 0.0 109.23 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.95 141.03 58.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.112 . . . . 0.0 110.259 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -54.65 -173.48 0.08 OUTLIER Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.47 1.106 . . . . 0.0 111.03 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -63.07 -177.97 0.2 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 0.79 . . . . 0.0 110.337 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -158.83 166.77 31.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 0.0 109.366 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 4.0 pp -62.1 -41.33 98.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 0.0 109.287 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.466 ' O ' ' CG ' ' A' ' 74' ' ' LYS . 94.6 p -75.03 -31.37 61.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.981 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -51.5 -29.67 17.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 109.294 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 -60.83 -44.57 96.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.1 . . . . 0.0 109.347 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . 0.466 ' CG ' ' O ' ' A' ' 71' ' ' SER . 0.1 OUTLIER -74.56 -29.58 61.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.282 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.944 ' O ' HG23 ' A' ' 79' ' ' VAL . 8.2 mm -64.74 -46.6 91.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.441 1.088 . . . . 0.0 109.354 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -68.16 -37.58 87.1 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.533 1.145 . . . . 0.0 110.962 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.8 mp -60.07 -44.24 94.89 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 0.776 . . . . 0.0 109.332 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 15.7 ptmt -73.93 -32.75 63.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . 0.944 HG23 ' O ' ' A' ' 75' ' ' ILE . 22.3 t -56.96 -50.42 76.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.89 -53.47 26.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.585 1.178 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.615 ' CD2' HD12 ' A' ' 92' ' ' LEU . 0.5 OUTLIER -45.55 -36.94 4.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.475 1.109 . . . . 0.0 110.994 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.74 -49.17 21.98 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 109.358 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.73 -50.71 24.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.453 1.096 . . . . 0.0 109.228 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . 0.458 ' CE ' ' HB3' ' A' ' 96' ' ' GLU . 0.9 OUTLIER -44.7 -51.03 9.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 110.968 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -63.47 87.85 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 2.5 p -92.05 21.62 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -114.24 -50.27 2.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 115.55 63.05 0.37 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.572 1.17 . . . . 0.0 111.056 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -123.26 -53.34 1.82 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 0.774 . . . . 0.0 109.247 -179.933 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . 0.723 ' O ' HD23 ' A' ' 126' ' ' LEU . . . 95.73 34.77 5.87 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -147.95 158.81 44.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 0.771 . . . . 0.0 109.279 -179.944 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . 0.615 HD12 ' CD2' ' A' ' 81' ' ' TYR . 3.2 mt -127.98 167.44 16.66 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.477 1.111 . . . . 0.0 109.266 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 31.6 p -143.34 -177.46 5.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 110.403 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . 0.478 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.9 OUTLIER -74.59 -30.38 61.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.261 -179.954 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . 0.419 ' O ' ' HB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -75.01 -56.36 4.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 110.328 -179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.458 ' HB3' ' CE ' ' A' ' 84' ' ' MET . 86.7 mt-10 -54.44 -47.43 72.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 110.248 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . 0.765 HG22 ' CD2' ' A' ' 101' ' ' PHE . 0.7 OUTLIER -67.32 -38.64 81.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 109.322 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . 0.478 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 0.9 OUTLIER -51.74 -53.08 43.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.553 1.158 . . . . 0.0 110.357 -179.938 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.79 -53.8 10.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.994 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 25.4 t80 -40.17 -50.65 2.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.135 . . . . 0.0 111.009 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.765 ' CD2' HG22 ' A' ' 97' ' ' VAL . 10.3 m-85 -75.2 -38.56 60.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 8.9 ttpp -46.31 -41.3 13.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.274 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.27 -30.49 0.51 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.148 . . . . 0.0 109.281 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -90.55 -49.79 6.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.569 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.32 -21.85 4.51 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.501 1.126 . . . . 0.0 110.953 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.664 HG23 ' O ' ' A' ' 106' ' ' ILE . 17.8 tt -71.0 71.38 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.54 0.788 . . . . 0.0 109.307 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.427 ' O ' ' N ' ' A' ' 110' ' ' ALA . 1.5 mt-10 -70.01 -29.79 66.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 110.221 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -44.59 -31.47 1.15 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.439 1.087 . . . . 0.0 109.365 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.539 HG11 ' CD2' ' A' ' 101' ' ' PHE . 1.6 t -53.97 -42.19 52.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.303 179.933 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 107' ' ' GLU . . . -57.66 -35.36 70.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.451 1.094 . . . . 0.0 109.25 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 12.0 tt0 -72.12 -42.92 65.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 110.345 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.08 -38.97 93.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 110.303 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 47.1 t -69.98 -41.25 79.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 8.7 tmm? -58.94 -42.6 90.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 110.944 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 22.3 mmtt -75.06 -30.7 61.07 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.514 1.134 . . . . 0.0 109.349 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.14 -45.62 73.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.558 1.161 . . . . 0.0 109.323 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . 0.509 ' O ' ' HB3' ' A' ' 118' ' ' ALA . 0.5 OUTLIER -41.39 -55.1 2.88 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.34 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . 0.509 ' HB3' ' O ' ' A' ' 117' ' ' ASP . . . 72.29 -59.86 0.55 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 109.209 179.87 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . 0.43 ' CB ' ' OD2' ' A' ' 121' ' ' ASP . 16.7 m120 -41.58 -51.41 3.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 109.24 -179.913 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 121' ' ' ASP . . . 117.07 -33.4 5.05 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.453 1.096 . . . . 0.0 110.953 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . 0.43 ' OD2' ' CB ' ' A' ' 119' ' ' ASN . 0.0 OUTLIER -40.08 -57.09 1.74 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.501 0.766 . . . . 0.0 109.282 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 100.64 33.72 4.96 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.516 1.135 . . . . 0.0 110.986 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 39.2 m-85 -135.08 166.46 23.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 0.794 . . . . 0.0 111.0 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -158.67 167.48 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 70.8 p -137.61 -173.5 3.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.444 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . 0.723 HD23 ' O ' ' A' ' 90' ' ' GLY . 4.2 mm? -74.75 -37.98 62.35 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 109.287 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -72.24 -49.84 31.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.243 -179.928 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . 0.484 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 40.9 tt0 -61.17 -35.89 78.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.438 1.086 . . . . 0.0 110.369 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 59.9 t80 -75.2 -33.99 61.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.395 1.059 . . . . 0.0 110.992 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -66.27 -50.47 63.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.276 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 25.9 tt0 -71.71 -41.76 68.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 110.364 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . 0.484 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 9.6 t80 -46.36 -53.94 9.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.145 . . . . 0.0 111.038 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 9.5 m -46.64 -40.94 13.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.09 . . . . 0.0 110.02 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.57 1.169 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.425 ' O ' ' HB3' ' A' ' 4' ' ' ALA . 3.1 mtm . . . . . 0 N--CA 1.453 -0.303 0 CA-C-O 120.565 0.221 . . . . 0.0 110.994 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -47.75 -48.41 29.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.266 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -41.69 -37.74 1.25 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 110.289 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -53.49 -54.0 43.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.436 ' O ' ' N ' ' A' ' 8' ' ' GLU . 0.1 OUTLIER -40.74 -60.0 1.26 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.744 ' CE1' ' CD1' ' A' ' 58' ' ' PHE . 23.0 t80 -46.31 -35.81 5.68 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -75.28 -33.82 61.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.302 179.967 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . 0.436 ' N ' ' O ' ' A' ' 5' ' ' LEU . 8.2 tt0 -62.11 -60.04 4.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 110.29 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.54 HG22 ' O ' ' A' ' 6' ' ' PHE . 6.2 tp -44.92 -31.1 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.58 1.175 . . . . 0.0 109.345 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -74.0 74.08 1.68 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 109.323 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 72.3 t -58.02 -36.68 57.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 109.264 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 9.1 m120 -55.28 -47.61 75.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 109.344 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 90.89 56.7 1.69 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.514 1.134 . . . . 0.0 111.015 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -115.2 -44.42 3.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 0.744 . . . . 0.0 109.354 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 111.64 15.81 9.92 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.482 1.114 . . . . 0.0 110.945 179.924 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -139.46 154.23 47.7 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 0.746 . . . . 0.0 109.294 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.501 HG22 ' HZ ' ' A' ' 6' ' ' PHE . 12.8 m -120.54 -169.37 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 0.0 109.353 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 17.7 p -141.12 171.33 14.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.559 1.162 . . . . 0.0 109.946 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.646 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 44.7 p90 -54.43 -45.65 73.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.113 . . . . 0.0 111.004 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.646 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 4.5 pt-20 -69.17 -37.61 78.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 110.319 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -67.34 -33.55 75.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 110.326 179.93 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.897 HG12 HD21 ' A' ' 38' ' ' LEU . 14.1 t -68.83 -50.84 50.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.786 ' HA ' HD23 ' A' ' 38' ' ' LEU . 2.9 mtpm? -58.51 -40.17 82.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 28' ' ' LYS . . . -69.14 -41.03 77.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 47.6 t80 -54.65 -59.04 5.25 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.491 1.119 . . . . 0.0 110.981 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . 0.915 HG22 ' HG3' ' A' ' 30' ' ' ARG . 0.9 OUTLIER -66.57 -48.92 78.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 109.29 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.491 ' N ' ' CG1' ' A' ' 26' ' ' VAL . 65.6 m -54.04 -38.84 65.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 109.964 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 24' ' ' ALA . 0.5 OUTLIER -49.58 -39.36 34.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 109.238 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.408 ' C ' ' HG2' ' A' ' 30' ' ' ARG . 0.0 OUTLIER -120.36 25.14 10.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.953 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.915 ' HG3' HG22 ' A' ' 26' ' ' VAL . 1.8 mmt180 -150.31 -171.89 4.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 110.323 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.401 ' C ' ' N ' ' A' ' 33' ' ' LYS . . . -80.51 112.23 17.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -41.26 -30.91 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.439 1.087 . . . . 0.0 109.256 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.401 ' N ' ' C ' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -50.66 -29.37 10.92 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 109.273 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.402 ' O ' ' C ' ' A' ' 35' ' ' GLU . 5.1 t-20 -53.58 -29.72 38.79 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.418 ' OE2' ' CB ' ' A' ' 23' ' ' LYS . 1.6 mt-10 -38.33 -39.27 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 110.292 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 30.0 tp60 -72.67 -61.33 1.84 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.487 1.117 . . . . 0.0 110.352 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -49.38 -61.03 2.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.243 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.897 HD21 HG12 ' A' ' 22' ' ' VAL . 11.6 tp -48.71 -60.76 2.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 31.8 tt0 -40.05 -40.91 1.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.158 . . . . 0.0 110.289 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 4.6 tt -64.93 -50.89 64.7 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.572 1.17 . . . . 0.0 109.311 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.405 ' N ' ' O ' ' A' ' 38' ' ' LEU . 56.2 mt -58.8 -60.7 2.0 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.514 ' CE2' ' CD1' ' A' ' 53' ' ' ILE . 43.8 t80 -41.41 -60.0 1.41 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 111.032 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 54.8 tttt -50.73 -52.07 43.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.6 -39.46 61.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.953 -179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 76.7 mt -71.8 -52.82 23.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 109.338 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -45.7 102.74 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.432 1.082 . . . . 0.0 109.285 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -92.58 -52.39 4.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.309 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -59.17 -52.5 65.45 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.118 . . . . 0.0 109.329 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 112.32 14.31 10.89 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.454 1.096 . . . . 0.0 110.982 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 5.0 p30 -64.44 -30.04 71.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 0.773 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 73.57 30.15 62.57 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.534 1.146 . . . . 0.0 110.963 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -138.73 179.2 6.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 0.757 . . . . 0.0 110.295 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.674 HD12 HG21 ' A' ' 22' ' ' VAL . 60.5 mt -147.83 156.49 9.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.265 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . 0.4 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 1.1 p30 -125.6 -176.24 3.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.155 . . . . 0.0 109.39 179.914 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.409 ' CG ' ' N ' ' A' ' 56' ' ' ASN . 14.5 pt20 -59.87 -49.25 78.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.409 ' N ' ' CG ' ' A' ' 55' ' ' GLN . 62.6 t30 -62.07 -60.36 3.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.416 1.072 . . . . 0.0 109.302 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -52.13 -30.68 27.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.575 1.172 . . . . 0.0 110.341 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.744 ' CD1' ' CE1' ' A' ' 6' ' ' PHE . 26.1 t80 -73.77 -37.7 64.91 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 0.0 110.953 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -63.57 -46.59 85.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.248 -179.903 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.1 -40.93 67.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.573 1.171 . . . . 0.0 109.221 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.769 ' HZ ' HD11 ' A' ' 38' ' ' LEU . 11.9 t80 -57.03 -45.89 82.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -45.86 -35.8 4.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.558 1.161 . . . . 0.0 111.038 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -63.31 -66.08 2.74 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.532 1.145 . . . . 0.0 111.016 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 3.6 m -70.77 59.51 0.22 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 0.791 . . . . 0.0 110.019 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 15.4 tt -84.61 -10.56 11.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.455 1.097 . . . . 0.0 109.274 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -106.56 143.69 34.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.161 . . . . 0.0 110.353 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -124.42 -119.32 2.41 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.501 1.126 . . . . 0.0 111.028 -179.921 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -138.17 172.59 12.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 0.747 . . . . 0.0 110.269 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -127.01 157.78 38.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -86.58 99.68 11.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 109.352 179.901 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.444 ' O ' ' N ' ' A' ' 74' ' ' LYS . 0.4 OUTLIER -67.45 -46.96 71.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.977 -179.96 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . 0.579 ' HA ' HD12 ' A' ' 75' ' ' ILE . 2.3 t0 -45.26 -29.79 1.08 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -62.14 -44.77 95.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.125 . . . . 0.0 109.215 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . 0.453 ' HG3' ' N ' ' A' ' 75' ' ' ILE . 0.2 OUTLIER -73.65 -28.95 62.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 109.317 -179.951 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.579 HD12 ' HA ' ' A' ' 72' ' ' ASP . 63.3 mt -63.12 -45.22 99.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -56.05 -56.56 23.47 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.498 1.124 . . . . 0.0 111.035 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.4 mp -56.29 -58.18 9.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 0.774 . . . . 0.0 109.25 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 33.7 tttt -41.11 -59.45 1.49 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.273 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . 0.559 HG23 ' O ' ' A' ' 75' ' ' ILE . 55.6 t -45.73 -57.0 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -47.6 -49.91 25.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 11.7 t80 -58.64 -33.59 70.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.56 1.162 . . . . 0.0 110.991 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.495 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.6 OUTLIER -69.05 -39.76 78.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.582 1.176 . . . . 0.0 109.301 -179.944 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.12 -52.96 43.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . 0.514 ' SD ' HD11 ' A' ' 92' ' ' LEU . 0.0 OUTLIER -46.82 -51.97 15.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 110.97 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -73.37 59.33 0.58 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.119 . . . . 0.0 109.249 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 7.9 p -82.92 -20.14 9.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.435 1.084 . . . . 0.0 109.356 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -69.96 -49.48 51.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.272 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 113.08 66.48 0.48 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.532 1.145 . . . . 0.0 110.996 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -116.61 -51.75 2.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 0.758 . . . . 0.0 109.275 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 102.41 -25.06 28.95 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.404 1.065 . . . . 0.0 110.96 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 2.0 mttt -119.99 164.97 15.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 0.751 . . . . 0.0 109.285 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . 0.514 HD11 ' SD ' ' A' ' 84' ' ' MET . 0.7 OUTLIER -131.84 172.23 12.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 109.339 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 26.1 p -139.3 170.02 16.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.423 179.91 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.99 -29.78 68.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.233 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -74.21 -51.83 14.26 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 110.298 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 63.5 tt0 -54.57 -45.74 73.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 110.326 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -69.57 -43.13 80.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.414 1.071 . . . . 0.0 109.271 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.3 m -52.17 -53.71 39.68 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.456 1.098 . . . . 0.0 110.391 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 66.4 m -67.72 -55.71 12.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 110.051 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 4.5 t80 -40.47 -47.97 2.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.997 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.442 ' CG ' HG11 ' A' ' 109' ' ' VAL . 4.7 m-85 -75.0 -38.36 61.6 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.598 1.186 . . . . 0.0 110.951 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.0 -40.54 22.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 5.1 mttm -52.04 -31.43 29.93 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -84.38 -53.59 5.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.623 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 136.58 -23.7 3.24 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.53 1.144 . . . . 0.0 110.997 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.814 ' O ' HG12 ' A' ' 109' ' ' VAL . 3.0 tt -69.41 76.18 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.473 0.749 . . . . 0.0 109.256 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.718 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 31.1 mt-10 -74.88 -29.71 61.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 110.262 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.462 ' O ' ' N ' ' A' ' 111' ' ' GLU . 8.2 mtmt -45.41 -55.89 5.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.814 HG12 ' O ' ' A' ' 106' ' ' ILE . 7.8 p -46.68 -31.61 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.718 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -66.18 -41.2 90.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.461 1.101 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.462 ' N ' ' O ' ' A' ' 108' ' ' LYS . 1.9 tt0 -72.72 -43.59 62.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.87 -41.51 87.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.313 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . 0.506 HG23 ' O ' ' A' ' 109' ' ' VAL . 49.9 t -69.22 -44.67 80.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.106 . . . . 0.0 109.355 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 3.4 mtm -52.49 -45.5 66.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.552 1.158 . . . . 0.0 111.019 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 1.4 mttt -75.22 -31.07 60.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -60.45 -56.08 25.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 109.278 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 24.1 t0 -93.11 88.07 5.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.335 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -119.85 36.99 4.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 2.3 p30 -100.55 30.74 3.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.16 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 77.31 -55.21 3.63 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.43 1.082 . . . . 0.0 111.039 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -40.39 -61.12 0.96 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.428 0.722 . . . . 0.0 109.233 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 74.79 23.85 73.83 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.548 1.155 . . . . 0.0 110.992 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 8.7 m-85 -133.36 155.9 48.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 0.752 . . . . 0.0 111.028 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . 0.411 ' C ' ' CG2' ' A' ' 125' ' ' THR . 49.7 pt -120.41 176.62 3.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 0.0 109.281 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . 0.449 ' O ' ' CB ' ' A' ' 129' ' ' PHE . 21.3 p -148.75 -162.78 1.63 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 110.367 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 5.8 mt -75.37 -54.8 6.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.344 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -69.05 -49.49 57.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.344 179.917 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 17.0 tt0 -52.94 -41.38 64.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 110.273 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . 0.449 ' CB ' ' O ' ' A' ' 125' ' ' THR . 87.0 t80 -75.09 -33.99 61.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 111.007 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 1.2 tt -61.34 -49.45 76.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -69.16 -41.88 76.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.544 1.152 . . . . 0.0 110.285 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -53.03 -37.91 61.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.448 1.092 . . . . 0.0 111.098 179.908 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 18.7 m -51.91 -34.75 42.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.13 . . . . 0.0 109.995 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 CA-C-O 120.45 0.167 . . . . 0.0 111.074 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -41.43 -54.33 3.12 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 -58.08 -43.71 87.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 110.331 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.34 -33.18 73.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.305 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 11.8 mt -74.0 -41.65 61.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.254 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.663 ' CE2' HG23 ' A' ' 17' ' ' VAL . 2.3 t80 -61.32 -46.49 90.07 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.537 1.148 . . . . 0.0 110.956 -179.915 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.08 -33.11 61.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.347 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -55.15 -59.86 4.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.58 1.175 . . . . 0.0 110.325 179.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.635 HD12 ' HG2' ' A' ' 21' ' ' GLU . 0.2 OUTLIER -54.27 -32.4 23.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 109.277 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 56.9 t0 -78.99 72.52 5.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 74.6 t -56.15 -30.92 30.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.439 1.087 . . . . 0.0 109.296 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -53.15 -47.72 68.52 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.579 1.174 . . . . 0.0 109.269 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 86.41 38.81 8.09 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.484 1.115 . . . . 0.0 110.989 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.404 ' OD1' ' N ' ' A' ' 15' ' ' GLY . 0.7 OUTLIER -96.32 -47.01 6.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.557 0.798 . . . . 0.0 109.35 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . 0.404 ' N ' ' OD1' ' A' ' 14' ' ' ASP . . . 110.72 41.2 1.24 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.563 1.164 . . . . 0.0 110.963 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.509 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -154.04 163.02 40.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 0.745 . . . . 0.0 109.3 179.934 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.663 HG23 ' CE2' ' A' ' 6' ' ' PHE . 7.4 t -122.09 157.52 26.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 109.223 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 9.9 p -125.21 173.62 8.65 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.521 1.138 . . . . 0.0 110.008 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.551 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 40.0 p90 -57.51 -43.7 84.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 110.995 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.551 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 2.1 mt-10 -75.14 -30.49 60.8 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.106 . . . . 0.0 110.324 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.635 ' HG2' HD12 ' A' ' 9' ' ' ILE . 2.4 tt0 -74.76 -45.48 43.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.257 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.601 HG13 HD22 ' A' ' 38' ' ' LEU . 7.5 p -63.58 -45.62 97.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.5 ' O ' ' CB ' ' A' ' 27' ' ' SER . 0.0 OUTLIER -67.59 -36.27 80.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.282 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.465 ' HB2' ' O ' ' A' ' 20' ' ' GLU . . . -69.15 -29.17 67.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.646 1.216 . . . . 0.0 109.291 -179.926 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 22.2 t80 -72.8 -53.93 10.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 111.04 179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . 0.776 HG22 ' HD2' ' A' ' 30' ' ' ARG . 1.0 OUTLIER -69.47 -57.25 8.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.557 1.16 . . . . 0.0 109.292 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.601 ' N ' HG12 ' A' ' 26' ' ' VAL . 38.5 m -46.79 -30.79 2.62 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 110.018 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.19 -34.74 68.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 26' ' ' VAL . 5.6 tptt -121.03 19.58 11.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.259 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.776 ' HD2' HG22 ' A' ' 26' ' ' VAL . 9.1 mtt180 -149.08 -173.44 4.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.152 . . . . 0.0 110.304 179.936 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.459 ' C ' ' N ' ' A' ' 33' ' ' LYS . . . -84.04 113.18 20.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.351 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.413 ' HA ' ' OG ' ' A' ' 27' ' ' SER . 1.2 tt -40.05 -28.77 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.459 ' N ' ' C ' ' A' ' 31' ' ' ALA . 0.3 OUTLIER -49.38 -22.53 1.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 109.24 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.405 ' O ' ' C ' ' A' ' 35' ' ' GLU . 6.3 t-20 -61.91 -35.23 77.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.135 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.5 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 8.0 pt-20 -38.75 -35.2 0.18 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.436 1.085 . . . . 0.0 110.315 179.915 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 35.9 tt0 -65.33 -60.81 2.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 110.329 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 40' ' ' LEU . 0.4 OUTLIER -64.8 -60.96 2.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.401 1.063 . . . . 0.0 109.318 179.95 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.601 HD22 HG13 ' A' ' 22' ' ' VAL . 5.1 tt -40.61 -47.54 2.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.305 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.5 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 33.6 tt0 -60.8 -44.72 96.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 110.327 179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.433 ' N ' ' O ' ' A' ' 37' ' ' LEU . 1.0 OUTLIER -54.64 -60.71 2.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 0.0 109.242 -179.917 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.417 HD12 ' HB3' ' A' ' 44' ' ' SER . 1.5 tp -54.76 -51.19 54.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.548 1.155 . . . . 0.0 109.34 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.413 ' N ' HG23 ' A' ' 41' ' ' ILE . 44.5 t80 -42.67 -59.57 1.87 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . 0.423 ' HG3' ' N ' ' A' ' 44' ' ' SER . 0.0 OUTLIER -60.5 -31.74 70.77 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.46 1.1 . . . . 0.0 109.24 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . 0.423 ' N ' ' HG3' ' A' ' 43' ' ' LYS . 0.2 OUTLIER -61.38 -48.56 80.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.139 . . . . 0.0 109.939 -179.921 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.453 ' O ' ' N ' ' A' ' 47' ' ' ALA . 21.7 mt -71.26 -57.13 8.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.26 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -40.63 97.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -80.12 -52.94 7.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 179.937 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . 0.448 ' CG ' ' ND2' ' A' ' 50' ' ' ASN . 0.5 OUTLIER -57.03 -59.35 5.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 116.26 15.91 6.89 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.552 1.158 . . . . 0.0 110.991 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . 0.448 ' ND2' ' CG ' ' A' ' 48' ' ' ASP . 4.3 p30 -63.86 -12.86 40.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 0.779 . . . . 0.0 109.268 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 64.36 17.87 62.39 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.509 1.131 . . . . 0.0 111.014 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . 0.535 ' O ' HG23 ' A' ' 53' ' ' ILE . 2.8 mt-10 -137.34 -175.07 3.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 110.286 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.535 HG23 ' O ' ' A' ' 52' ' ' GLU . 0.3 OUTLIER -158.68 -177.3 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -131.7 178.78 6.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.459 ' HA ' ' CE2' ' A' ' 6' ' ' PHE . 57.8 mt-30 -50.94 -53.09 35.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -62.73 -60.34 3.63 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.589 1.181 . . . . 0.0 109.32 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -47.11 -39.31 13.04 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 37.9 t80 -66.86 -45.26 78.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.991 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.591 ' O ' ' CD1' ' A' ' 62' ' ' TYR . . . -56.6 -39.19 73.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.123 . . . . 0.0 109.27 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -75.19 -36.29 61.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.161 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.452 ' CD1' ' C ' ' A' ' 61' ' ' PHE . 2.1 t80 -61.97 -30.6 71.03 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 111.017 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . 0.591 ' CD1' ' O ' ' A' ' 59' ' ' ALA . 0.9 OUTLIER -39.66 -29.79 0.06 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.986 179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . 0.567 ' N ' ' CD1' ' A' ' 62' ' ' TYR . . . 62.39 100.76 0.01 OUTLIER Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.519 1.137 . . . . 0.0 111.018 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . 0.523 ' HA ' ' CE2' ' A' ' 62' ' ' TYR . 1.2 t -46.78 -59.11 3.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 0.765 . . . . 0.0 109.996 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.6 ' O ' HG23 ' A' ' 65' ' ' ILE . 2.6 tp -156.3 70.85 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.587 1.18 . . . . 0.0 109.278 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.1 tp-100 -39.1 -59.19 1.03 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.569 1.168 . . . . 0.0 110.267 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -176.15 -161.19 24.84 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.523 1.139 . . . . 0.0 110.963 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 5.4 mt-30 -111.81 172.77 6.7 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.573 0.808 . . . . 0.0 110.285 -179.944 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -91.21 170.82 9.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.166 . . . . 0.0 109.326 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -169.81 -65.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.246 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 74' ' ' LYS . 64.4 m -44.82 -49.13 10.94 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.12 . . . . 0.0 110.03 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . 0.448 ' HA ' HD11 ' A' ' 75' ' ' ILE . 20.8 p-10 -43.13 -29.86 0.41 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . 0.404 ' N ' ' C ' ' A' ' 71' ' ' SER . 9.1 t70 -75.12 -47.81 26.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.278 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 71' ' ' SER . 40.7 mmtt -58.87 -57.22 14.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.437 1.085 . . . . 0.0 109.245 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.726 ' O ' HG23 ' A' ' 79' ' ' VAL . 7.1 pt -54.84 -29.76 21.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 109.303 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -71.79 -41.51 55.87 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.477 1.111 . . . . 0.0 111.007 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.441 ' HA ' HD13 ' A' ' 77' ' ' LEU . 0.0 OUTLIER -67.11 -41.0 86.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 0.789 . . . . 0.0 109.285 -179.949 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.671 ' HD3' HD22 ' A' ' 126' ' ' LEU . 0.1 OUTLIER -72.9 -30.68 64.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.592 1.183 . . . . 0.0 109.348 179.96 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . 0.726 HG23 ' O ' ' A' ' 75' ' ' ILE . 2.6 t -67.48 -49.12 74.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 0.0 109.226 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -63.0 -50.46 70.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.335 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 1.5 m-85 -53.29 -41.63 65.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.534 1.147 . . . . 0.0 111.036 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.402 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -69.83 -33.51 72.41 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 3.2 tp -69.97 -31.55 69.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.291 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 11.0 tpt -59.06 -55.67 32.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 110.981 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.8 p-10 -77.66 95.45 4.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 69.4 t -67.16 -27.67 40.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.396 1.06 . . . . 0.0 109.257 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -50.22 -43.75 52.95 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 96.3 106.52 2.28 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.543 1.152 . . . . 0.0 111.049 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . 0.408 ' OD1' ' N ' ' A' ' 90' ' ' GLY . 6.3 p30 -167.28 -43.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 109.329 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . 0.408 ' N ' ' OD1' ' A' ' 89' ' ' ASP . . . 90.79 9.77 63.84 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.54 1.15 . . . . 0.0 110.982 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 23.4 pttt -129.61 151.19 50.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 0.793 . . . . 0.0 109.347 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 5.4 mp -133.88 173.55 11.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . 0.437 HG22 ' CD1' ' A' ' 123' ' ' TYR . 8.4 p -119.89 -179.92 4.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 110.393 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 37.4 tttt -70.56 -35.79 73.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.435 1.084 . . . . 0.0 109.321 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -74.51 -43.59 55.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 110.266 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 31.3 tt0 -59.15 -54.11 50.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.569 1.168 . . . . 0.0 110.322 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . 0.408 ' O ' ' N ' ' A' ' 100' ' ' PHE . 2.3 t -61.27 -59.98 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 45.6 m -43.48 -36.26 1.94 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 110.402 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 5.6 t -73.12 -42.23 63.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.449 1.093 . . . . 0.0 109.988 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.408 ' N ' ' O ' ' A' ' 97' ' ' VAL . 10.5 t80 -61.9 -51.93 66.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 111.048 179.937 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.561 ' CG ' HG11 ' A' ' 109' ' ' VAL . 8.3 m-85 -70.72 -29.87 66.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.463 1.102 . . . . 0.0 111.008 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.34 -33.83 0.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.83 -41.39 11.03 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.474 1.109 . . . . 0.0 109.34 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -87.34 -40.11 14.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.616 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 91.5 23.19 29.45 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.497 1.123 . . . . 0.0 110.98 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.468 HG23 ' O ' ' A' ' 106' ' ' ILE . 0.8 OUTLIER -80.92 79.43 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 0.743 . . . . 0.0 109.301 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.588 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 13.9 pt-20 -48.0 -29.82 3.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.567 1.167 . . . . 0.0 110.263 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.3 -51.52 6.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.561 HG11 ' CG ' ' A' ' 101' ' ' PHE . 0.8 OUTLIER -58.42 -38.49 70.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.531 1.144 . . . . 0.0 109.329 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.588 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -55.84 -41.2 73.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.264 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -72.94 -38.28 66.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.153 . . . . 0.0 110.258 -179.919 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 5.6 mt-30 -59.65 -45.63 91.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 110.359 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . 0.474 ' O ' ' HB3' ' A' ' 116' ' ' ALA . 12.2 p -69.4 -42.18 81.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.243 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.09 -48.53 61.65 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 110.967 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 3.4 tttp -75.08 -31.17 61.16 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 109.339 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . 0.474 ' HB3' ' O ' ' A' ' 113' ' ' VAL . . . -51.26 -49.88 60.32 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.425 1.078 . . . . 0.0 109.304 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -76.98 79.13 3.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -78.07 -36.84 47.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.274 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 19.1 m120 -47.34 -51.76 18.47 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 0.0 109.296 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 103.09 62.02 0.7 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.387 1.054 . . . . 0.0 111.012 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -130.55 -55.95 1.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.48 0.753 . . . . 0.0 109.303 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 117.05 35.63 1.11 Allowed Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.462 1.101 . . . . 0.0 111.014 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.437 ' CD1' HG22 ' A' ' 93' ' ' THR . 89.1 m-85 -147.52 159.78 43.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.577 0.81 . . . . 0.0 110.974 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 10.2 tt -152.54 165.29 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.088 . . . . 0.0 109.364 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 11.3 p -138.26 -175.91 4.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.389 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . 0.671 HD22 ' HD3' ' A' ' 78' ' ' LYS . 0.2 OUTLIER -75.12 -39.92 60.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.444 1.09 . . . . 0.0 109.3 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 33.8 mt-10 -66.37 -43.81 84.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 110.271 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 35.0 tt0 -64.15 -32.12 73.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.466 1.104 . . . . 0.0 110.287 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 11.0 t80 -69.39 -56.38 7.64 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.487 1.117 . . . . 0.0 110.962 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . 0.754 HD13 ' C ' ' A' ' 130' ' ' LEU . 1.6 tm? -56.22 -59.84 4.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.937 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . 0.425 ' N ' HD13 ' A' ' 130' ' ' LEU . 9.8 mt-10 -48.52 -50.29 32.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 110.33 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 37.0 t80 -54.26 -35.37 62.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.387 1.054 . . . . 0.0 110.996 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 22.7 t -65.31 -30.04 70.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.968 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 4.7 tp . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 -179.976 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.9 tpt . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.533 0.206 . . . . 0.0 110.968 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.443 ' O ' ' N ' ' A' ' 5' ' ' LEU . . . -44.15 -46.63 8.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 -44.39 -31.98 1.21 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 110.339 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.452 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -75.26 -42.97 53.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.433 1.083 . . . . 0.0 109.3 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.443 ' N ' ' O ' ' A' ' 2' ' ' ALA . 0.7 OUTLIER -41.98 -60.0 1.55 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.143 . . . . 0.0 109.348 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.576 ' CE2' ' HB ' ' A' ' 17' ' ' VAL . 1.4 t80 -47.04 -32.49 4.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.98 179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -76.01 -41.04 52.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 109.277 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.0 tt0 -64.1 -60.38 3.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.283 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 3.5 tp -42.37 -29.83 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.437 1.086 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 18.2 t0 -81.79 63.82 6.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.38 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.406 ' O ' ' C ' ' A' ' 12' ' ' ASN . 66.1 t -43.29 -46.25 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.13 . . . . 0.0 109.348 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . 0.406 ' C ' ' O ' ' A' ' 11' ' ' VAL . 15.8 m120 -39.7 -45.6 1.72 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 109.337 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 81.46 46.56 6.82 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.47 1.106 . . . . 0.0 111.009 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -103.75 -27.99 11.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 0.772 . . . . 0.0 109.315 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 99.03 5.0 56.51 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.598 1.186 . . . . 0.0 111.033 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -123.42 159.13 29.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 0.777 . . . . 0.0 109.279 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.702 HG22 ' H ' ' A' ' 18' ' ' SER . 1.7 p -120.29 -170.76 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.333 179.895 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . 0.725 ' O ' HG23 ' A' ' 22' ' ' VAL . 7.9 p -151.62 169.71 21.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.583 1.177 . . . . 0.0 109.991 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.594 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 5.5 p90 -58.68 -43.94 90.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.971 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.594 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 5.5 tt0 -64.51 -43.09 95.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.236 -179.938 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.6 mt-10 -64.13 -32.06 73.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 110.292 -179.951 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.865 ' CG1' HD11 ' A' ' 38' ' ' LEU . 55.7 t -66.38 -58.8 5.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.401 ' CE ' ' HG3' ' A' ' 20' ' ' GLU . 0.2 OUTLIER -54.98 -35.33 64.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.243 -179.929 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -68.82 -40.04 79.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.404 ' CZ ' HD23 ' A' ' 5' ' ' LEU . 14.6 t80 -56.8 -53.42 58.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 110.983 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 7.4 p -62.8 -38.52 81.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.475 1.109 . . . . 0.0 109.309 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.883 ' HB2' HG22 ' A' ' 32' ' ' ILE . 0.0 OUTLIER -55.55 -29.32 58.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 109.994 179.962 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 18.1 pttm -42.58 -27.64 0.18 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.53 1.144 . . . . 0.0 109.274 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.443 ' N ' ' C ' ' A' ' 27' ' ' SER . 11.7 ttmt -72.79 -92.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.505 ' O ' HG23 ' A' ' 32' ' ' ILE . 4.5 mmt180 -156.06 -66.64 0.11 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.398 1.061 . . . . 0.0 110.329 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.429 ' O ' ' OD1' ' A' ' 34' ' ' ASN . . . -54.75 89.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.883 HG22 ' HB2' ' A' ' 27' ' ' SER . 1.5 pt -88.89 26.97 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.436 1.085 . . . . 0.0 109.364 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.6 ttmt -95.56 -15.02 23.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 109.296 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.59 HD22 ' N ' ' A' ' 35' ' ' GLU . 0.4 OUTLIER -56.64 -28.59 60.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.59 ' N ' HD22 ' A' ' 34' ' ' ASN . 0.0 OUTLIER -37.19 -37.55 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -67.4 -61.93 1.67 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 110.294 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -61.26 -61.59 2.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.865 HD11 ' CG1' ' A' ' 22' ' ' VAL . 2.3 tm? -40.43 -57.33 1.82 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.342 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.444 ' CB ' ' O ' ' A' ' 35' ' ' GLU . 1.6 tp60 -47.19 -52.78 14.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 110.287 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.27 -60.73 3.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.278 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 44.2 mt -43.69 -61.11 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.564 ' CD2' ' HA ' ' A' ' 19' ' ' TYR . 40.3 t80 -40.85 -60.16 1.24 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.436 1.085 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.91 -46.82 11.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.115 . . . . 0.0 109.244 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 50.0 m -61.92 -60.3 3.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.996 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.406 ' O ' ' N ' ' A' ' 47' ' ' ALA . 17.2 mm -52.45 -60.06 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.509 1.13 . . . . 0.0 109.315 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -42.11 99.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -88.88 -26.32 21.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 109.247 -179.937 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.2 t0 -71.63 -34.19 69.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.347 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 73.4 12.59 80.08 Favored Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.543 1.152 . . . . 0.0 110.998 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . 0.443 ' N ' ' OD1' ' A' ' 50' ' ' ASN . 7.8 p-10 -75.76 -12.2 60.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 0.769 . . . . 0.0 109.323 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 84.03 -12.96 51.97 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.554 1.159 . . . . 0.0 111.012 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -120.33 163.18 18.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 0.744 . . . . 0.0 110.273 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.907 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.5 OUTLIER -141.91 -178.54 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.236 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -123.82 -176.15 3.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.255 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 26.9 pt20 -60.57 -38.19 83.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 110.341 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -60.29 -60.41 3.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.305 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.907 ' CD ' HG22 ' A' ' 53' ' ' ILE . 33.7 mt-10 -51.29 -37.71 48.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.465 1.103 . . . . 0.0 110.256 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 19.8 t80 -66.57 -41.07 89.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.564 1.165 . . . . 0.0 111.055 179.928 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -59.2 -43.38 92.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.356 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.5 mtpp -75.51 -30.76 59.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.367 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 69.0 t80 -61.3 -46.66 89.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.552 1.157 . . . . 0.0 111.077 179.932 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 16.3 t80 -48.15 -34.05 9.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 110.987 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -70.01 -51.71 22.32 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.497 1.123 . . . . 0.0 111.046 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.27 57.37 1.87 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.425 0.721 . . . . 0.0 109.989 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.3 tt -91.61 -27.82 4.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 109.269 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 67.6 mt-30 -60.98 151.55 30.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.553 1.158 . . . . 0.0 110.286 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -114.06 -131.35 5.24 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.49 1.119 . . . . 0.0 110.99 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 15.9 pt20 -137.64 177.3 7.98 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.475 0.75 . . . . 0.0 110.274 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -103.17 176.41 5.16 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.475 1.11 . . . . 0.0 109.274 -179.931 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 3.1 mp -97.61 47.97 1.02 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.435 1.085 . . . . 0.0 109.259 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 48.4 p -70.47 -32.37 69.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.979 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 48.2 m-20 -55.68 -29.82 60.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -60.39 -57.63 11.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.403 1.064 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 2.2 pttp -63.25 -33.62 75.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 7.1 mm -58.69 -54.41 33.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.444 1.09 . . . . 0.0 109.296 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -48.86 -55.86 10.81 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.505 1.128 . . . . 0.0 111.015 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.3 tp -53.09 -39.1 63.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 0.773 . . . . 0.0 109.277 -179.932 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 15.3 tttt -61.84 -59.78 4.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 3.2 t -44.69 -45.89 2.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.594 1.184 . . . . 0.0 109.345 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.55 -49.24 77.48 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 12.1 t80 -52.48 -45.38 66.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.563 1.164 . . . . 0.0 111.007 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.5 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -70.52 -32.54 70.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.969 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -64.19 -37.45 87.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . 0.483 ' O ' ' CZ ' ' A' ' 100' ' ' PHE . 18.7 mmt -65.84 -42.98 89.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 110.947 -179.938 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -71.23 95.74 1.32 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 98.7 t -93.49 -21.92 5.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.431 1.082 . . . . 0.0 109.293 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -59.03 -52.68 64.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 104.02 76.37 1.1 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.477 1.11 . . . . 0.0 110.986 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -144.05 -49.62 0.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.404 0.708 . . . . 0.0 109.283 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 105.29 19.82 10.25 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.547 1.154 . . . . 0.0 111.091 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.428 ' HG2' ' CB ' ' A' ' 125' ' ' THR . 5.4 mttp -135.63 152.97 51.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 0.772 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -126.12 167.56 15.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 9.7 p -136.37 -177.05 4.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.384 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . 0.408 ' O ' ' HB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -74.71 -41.74 59.63 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.481 1.113 . . . . 0.0 109.377 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . 0.428 ' O ' ' CB ' ' A' ' 99' ' ' SER . 4.6 tt0 -71.18 -31.3 67.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.125 . . . . 0.0 110.288 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.0 tt0 -72.57 -56.52 5.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 110.279 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . 0.682 HG22 ' CE2' ' A' ' 101' ' ' PHE . 0.5 OUTLIER -54.84 -45.98 75.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.46 1.1 . . . . 0.0 109.326 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . 0.438 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 1.4 t -70.42 -29.55 66.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.396 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . 0.428 ' CB ' ' O ' ' A' ' 95' ' ' GLU . 0.8 OUTLIER -65.17 -45.19 85.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.546 1.154 . . . . 0.0 110.023 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.483 ' CZ ' ' O ' ' A' ' 84' ' ' MET . 14.5 m-85 -75.28 -49.58 18.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.406 1.066 . . . . 0.0 111.012 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.682 ' CE2' HG22 ' A' ' 97' ' ' VAL . 4.6 m-85 -57.86 -37.02 73.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.994 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 4.7 mtpt -49.06 -46.37 44.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 109.277 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -47.04 -37.15 8.91 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -78.11 -54.08 6.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.585 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 127.24 -13.83 6.61 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.569 1.168 . . . . 0.0 110.962 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.486 ' O ' HG12 ' A' ' 109' ' ' VAL . 1.2 tp -76.15 74.16 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 0.786 . . . . 0.0 109.225 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.423 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.0 OUTLIER -73.15 -29.87 63.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.135 . . . . 0.0 110.284 179.942 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 6.6 tptm -44.94 -48.86 11.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.334 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.561 ' O ' HG22 ' A' ' 113' ' ' VAL . 1.3 p -52.1 -40.22 29.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.156 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.492 ' HA ' HG22 ' A' ' 113' ' ' VAL . . . -65.96 -29.46 69.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.441 1.088 . . . . 0.0 109.311 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -75.86 -37.48 58.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.542 1.151 . . . . 0.0 110.336 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . 0.453 ' CG ' ' N ' ' A' ' 113' ' ' VAL . 1.6 pt20 -70.84 -44.12 67.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 110.325 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . 0.657 HG21 HG11 ' A' ' 97' ' ' VAL . 35.9 m -68.59 -37.36 77.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.31 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.0 tmt? -65.05 -42.49 94.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.549 1.156 . . . . 0.0 110.97 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.08 -32.04 61.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 118' ' ' ALA . . . -60.1 -48.69 80.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -66.91 73.22 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.423 1.077 . . . . 0.0 109.308 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -99.79 27.71 5.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.408 1.067 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -83.06 -50.56 8.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.542 1.151 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 118.09 56.58 0.28 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.382 1.051 . . . . 0.0 110.99 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -146.53 -49.96 0.21 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 0.788 . . . . 0.0 109.248 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . 0.46 ' C ' ' CG ' ' A' ' 123' ' ' TYR . . . 88.22 39.78 6.75 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.556 1.16 . . . . 0.0 110.944 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.46 ' CG ' ' C ' ' A' ' 122' ' ' GLY . 59.6 m-85 -158.97 177.28 11.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 0.782 . . . . 0.0 110.984 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 3.2 tt -157.81 170.01 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . 0.428 ' CB ' ' HG2' ' A' ' 91' ' ' LYS . 6.5 p -128.61 -173.12 2.88 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.48 1.112 . . . . 0.0 110.435 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -74.64 -51.1 15.38 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 0.0 109.268 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -64.8 -55.74 17.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 110.368 179.926 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 53.5 tt0 -49.94 -36.28 27.22 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.51 1.131 . . . . 0.0 110.278 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 71.6 t80 -72.14 -57.5 4.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -43.19 -50.12 6.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -61.82 -53.63 53.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 110.236 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -46.25 -29.69 1.71 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.494 1.121 . . . . 0.0 110.97 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 7.8 t -58.95 -30.76 68.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 110.005 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.149 . . . . 0.0 109.247 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.427 ' N ' ' HB3' ' A' ' 4' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 CA-C-O 120.571 0.224 . . . . 0.0 110.99 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -53.01 -59.87 4.0 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.461 1.101 . . . . 0.0 109.256 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 24.9 tt0 -73.76 -41.78 61.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 110.26 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.427 ' HB3' ' N ' ' A' ' 1' ' ' MET . . . -47.03 -48.16 22.12 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.542 1.151 . . . . 0.0 109.352 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.409 ' O ' ' N ' ' A' ' 8' ' ' GLU . 0.5 OUTLIER -47.06 -59.9 2.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.257 179.974 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.751 ' CE1' ' CD1' ' A' ' 58' ' ' PHE . 14.5 t80 -48.81 -33.22 10.04 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 111.046 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.58 -33.12 62.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 179.929 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . 0.409 ' N ' ' O ' ' A' ' 5' ' ' LEU . 8.2 tt0 -66.54 -43.69 84.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.335 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.979 HD13 ' CD2' ' A' ' 25' ' ' PHE . 0.6 OUTLIER -44.36 -37.89 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.098 . . . . 0.0 109.325 179.952 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.5 p30 -97.56 64.92 1.86 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.301 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 65.1 t -44.53 -37.22 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.271 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . 0.497 ' ND2' ' N ' ' A' ' 13' ' ' GLY . 0.8 OUTLIER -48.47 -41.04 28.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.245 -179.952 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.497 ' N ' ' ND2' ' A' ' 12' ' ' ASN . . . 93.12 71.67 1.17 Allowed Glycine 0 CA--C 1.529 0.912 0 O-C-N 124.516 1.135 . . . . 0.0 110.978 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.406 ' N ' HD21 ' A' ' 12' ' ' ASN . 0.9 OUTLIER -114.79 -41.44 3.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 0.733 . . . . 0.0 109.251 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 101.59 -14.62 57.73 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.478 1.111 . . . . 0.0 110.999 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.625 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -123.47 164.26 19.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.403 0.708 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.487 ' CG2' ' HB ' ' A' ' 53' ' ' ILE . 5.4 m -122.05 -170.11 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 179.943 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 24.5 p -148.72 175.62 11.06 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 110.02 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.588 ' CG ' ' N ' ' A' ' 20' ' ' GLU . 19.0 p90 -54.55 -44.86 73.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.556 1.16 . . . . 0.0 111.023 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.588 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 0.0 OUTLIER -73.79 -39.1 64.39 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.487 1.117 . . . . 0.0 110.363 179.942 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -64.64 -44.88 89.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.39 1.056 . . . . 0.0 110.266 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.626 HG13 HD11 ' A' ' 38' ' ' LEU . 9.6 p -65.73 -38.03 81.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.29 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.424 ' O ' HG12 ' A' ' 26' ' ' VAL . 0.6 OUTLIER -59.66 -45.55 91.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.421 1.076 . . . . 0.0 109.257 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.19 -52.96 63.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.376 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.979 ' CD2' HD13 ' A' ' 9' ' ' ILE . 8.6 t80 -46.15 -57.47 4.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . 0.424 HG12 ' O ' ' A' ' 23' ' ' LYS . 14.2 p -62.52 -35.59 70.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.411 ' O ' ' C ' ' A' ' 28' ' ' LYS . 8.6 t -62.19 -48.43 80.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.966 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.411 ' C ' ' O ' ' A' ' 27' ' ' SER . 4.1 tmtt? -39.71 -32.47 0.14 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.403 ' N ' ' C ' ' A' ' 27' ' ' SER . 0.0 OUTLIER -80.37 -86.0 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 109.288 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 8.4 mmt180 -132.41 -171.4 2.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.266 -179.922 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -139.22 56.97 1.67 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.296 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.601 ' O ' HG22 ' A' ' 32' ' ' ILE . 17.2 mt -89.5 56.17 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER 66.05 44.45 2.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 109.302 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.499 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 8.4 p30 -68.72 -29.13 67.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 0.0 109.261 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -56.19 -60.0 4.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.419 ' O ' ' N ' ' A' ' 39' ' ' GLN . 6.4 tm0? -64.05 -61.85 2.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.426 1.079 . . . . 0.0 110.323 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.64 -58.23 2.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.149 . . . . 0.0 109.349 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.626 HD11 HG13 ' A' ' 22' ' ' VAL . 6.9 tt -56.91 -35.62 69.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.533 1.146 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.419 ' N ' ' O ' ' A' ' 36' ' ' GLN . 0.0 OUTLIER -52.78 -55.43 22.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.591 1.182 . . . . 0.0 110.309 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.2 tp -60.24 -60.44 3.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.263 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 18.2 mt -45.08 -62.01 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.74 ' O ' HG22 ' A' ' 45' ' ' ILE . 29.0 t80 -40.06 -60.86 0.96 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 110.98 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . 0.421 ' O ' ' N ' ' A' ' 46' ' ' ASP . 1.6 mptm? -51.53 -59.85 3.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 39.0 t -41.94 -60.62 1.34 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.006 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.74 HG22 ' O ' ' A' ' 42' ' ' PHE . 0.0 OUTLIER -57.93 -33.04 44.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.591 1.182 . . . . 0.0 109.325 179.949 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . 0.421 ' N ' ' O ' ' A' ' 43' ' ' LYS . 0.2 OUTLIER -75.12 107.84 7.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -101.09 -37.39 8.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 109.261 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . 0.445 ' OD1' ' N ' ' A' ' 49' ' ' GLY . 1.2 p30 -82.26 -48.13 11.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.564 1.165 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . 0.445 ' N ' ' OD1' ' A' ' 48' ' ' ASP . . . 102.19 34.6 4.19 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.484 1.115 . . . . 0.0 110.989 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 12.8 p30 -80.74 -24.52 38.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 0.762 . . . . 0.0 109.316 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . 0.403 ' HA2' ' CZ ' ' A' ' 42' ' ' PHE . . . 74.84 30.6 59.29 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.526 1.141 . . . . 0.0 110.944 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -139.33 163.38 32.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 0.766 . . . . 0.0 110.298 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.625 ' O ' ' HB1' ' A' ' 16' ' ' ALA . 28.2 mt -136.8 163.22 33.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . 0.475 ' N ' ' CG2' ' A' ' 53' ' ' ILE . 2.5 p30 -135.21 -172.61 3.1 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.442 1.089 . . . . 0.0 109.34 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 10.2 mp0 -59.07 -49.07 79.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.291 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.44 ' N ' ' OD1' ' A' ' 54' ' ' ASP . 0.9 OUTLIER -66.43 -60.74 2.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.263 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.506 ' OE2' ' CD1' ' A' ' 45' ' ' ILE . 3.7 mt-10 -49.66 -30.98 9.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 110.338 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.751 ' CD1' ' CE1' ' A' ' 6' ' ' PHE . 16.5 t80 -70.41 -49.99 43.23 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.47 1.106 . . . . 0.0 111.001 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.5 -39.61 64.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.448 1.092 . . . . 0.0 109.29 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 11.8 tttm -75.17 -37.38 61.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.407 ' CD2' HG21 ' A' ' 45' ' ' ILE . 30.5 t80 -50.94 -52.71 39.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 111.005 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 2.8 m-85 -68.27 -60.22 2.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.952 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 78.77 -52.92 3.98 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.411 1.069 . . . . 0.0 110.953 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 9.9 p 179.69 37.04 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 0.746 . . . . 0.0 110.039 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 1.3 tt -109.46 40.46 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.148 . . . . 0.0 109.291 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.1 tt0 -51.58 -60.25 3.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.419 1.074 . . . . 0.0 110.271 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -60.99 143.79 48.59 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.512 1.132 . . . . 0.0 110.986 -179.944 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 5.7 mm-40 -136.66 -54.46 0.73 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 0.754 . . . . 0.0 110.312 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -41.28 150.3 0.09 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 109.341 179.924 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.63 -30.4 71.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -57.99 -54.49 46.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 110.002 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . 0.896 ' O ' HG22 ' A' ' 75' ' ' ILE . 0.9 OUTLIER -50.13 -38.77 40.69 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.406 1.066 . . . . 0.0 109.325 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -75.05 -29.66 60.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.418 1.074 . . . . 0.0 109.263 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . 0.465 ' HE2' ' CB ' ' A' ' 133' ' ' SER . 0.1 OUTLIER -69.58 -49.43 54.18 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.896 HG22 ' O ' ' A' ' 72' ' ' ASP . 0.0 OUTLIER -48.1 -28.62 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 0.0 109.333 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -69.91 -59.67 5.39 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.499 1.125 . . . . 0.0 111.062 179.923 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.4 tp -53.99 -35.01 61.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 0.776 . . . . 0.0 109.32 179.926 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.483 ' HD2' HD13 ' A' ' 126' ' ' LEU . 0.0 OUTLIER -65.11 -52.98 52.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.103 . . . . 0.0 109.276 -179.958 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . 0.835 HG23 ' O ' ' A' ' 75' ' ' ILE . 75.3 t -51.58 -56.67 4.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.132 . . . . 0.0 109.316 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -50.7 -56.17 13.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -49.14 -33.08 11.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 111.004 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.447 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -74.6 -44.16 52.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.424 1.077 . . . . 0.0 109.284 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.67 -55.55 33.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . 0.429 ' HG2' ' CZ ' ' A' ' 100' ' ' PHE . 7.8 mtt -43.78 -53.05 6.23 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.481 1.113 . . . . 0.0 111.005 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -57.53 92.68 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.386 1.053 . . . . 0.0 109.262 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 8.4 p -81.91 -0.57 4.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.36 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -85.07 -25.71 27.43 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.341 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 71.64 93.49 0.08 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.443 1.089 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . 0.435 ' OD1' ' N ' ' A' ' 90' ' ' GLY . 0.6 OUTLIER -168.01 -51.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 0.762 . . . . 0.0 109.304 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . 0.435 ' N ' ' OD1' ' A' ' 89' ' ' ASP . . . 94.24 46.31 3.08 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.587 1.18 . . . . 0.0 111.017 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.8 pttt -153.61 120.71 5.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 0.749 . . . . 0.0 109.24 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . 0.498 ' CD1' ' CD ' ' A' ' 96' ' ' GLU . 2.2 mm? -118.96 159.22 24.23 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . 0.565 HG22 ' HB2' ' A' ' 123' ' ' TYR . 12.8 p -119.64 179.84 4.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 110.4 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . 0.45 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.9 OUTLIER -71.06 -35.41 71.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.277 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 12.2 tt0 -73.04 -60.02 2.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.257 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.498 ' CD ' ' CD1' ' A' ' 92' ' ' LEU . 49.1 tt0 -49.34 -54.28 17.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 110.312 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . 0.732 HG22 ' CE2' ' A' ' 101' ' ' PHE . 1.6 p -58.08 -47.18 87.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.567 1.167 . . . . 0.0 109.295 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . 0.453 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 1.9 m -55.57 -32.2 62.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 110.383 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -71.37 -57.61 4.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.944 -179.937 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.429 ' CZ ' ' HG2' ' A' ' 84' ' ' MET . 40.6 t80 -55.11 -36.39 65.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 110.956 -179.932 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.732 ' CE2' HG22 ' A' ' 97' ' ' VAL . 3.7 m-85 -75.38 -33.84 61.07 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 110.981 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.07 -47.26 45.15 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 0.0 109.286 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 9.6 mttm -46.08 -30.17 1.78 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 0.0 109.243 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -80.99 -48.36 12.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.409 1.068 . . . . 0.0 109.616 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 114.36 0.14 23.62 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.746 HG22 ' O ' ' A' ' 106' ' ' ILE . 0.7 OUTLIER -87.64 86.75 2.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.407 0.71 . . . . 0.0 109.352 179.952 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.52 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 2.3 pt-20 -75.26 -28.65 59.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.519 1.137 . . . . 0.0 110.279 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.432 ' CG ' HG23 ' A' ' 106' ' ' ILE . 1.1 pttt -46.19 -44.16 15.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.62 HG12 ' O ' ' A' ' 106' ' ' ILE . 4.2 p -51.01 -35.26 14.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.52 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -57.82 -44.2 86.24 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.103 . . . . 0.0 109.32 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -68.35 -36.79 79.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 110.313 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 14.5 tt0 -62.42 -53.85 48.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.45 1.094 . . . . 0.0 110.304 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . 0.408 HG13 ' CG ' ' A' ' 94' ' ' LYS . 11.8 p -62.95 -32.99 58.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 109.324 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.5 ttt -64.28 -39.85 94.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.961 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -75.4 -30.41 60.08 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.149 . . . . 0.0 109.349 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -58.22 -52.39 65.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 3.8 t0 -64.43 83.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.259 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -93.55 -45.18 7.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . 0.46 ' ND2' ' N ' ' A' ' 120' ' ' GLY . 1.3 p-10 -50.08 -34.53 22.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 109.26 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . 0.46 ' N ' ' ND2' ' A' ' 119' ' ' ASN . . . 82.21 96.02 0.5 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.456 1.098 . . . . 0.0 110.936 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . 0.404 ' OD2' ' CD2' ' A' ' 123' ' ' TYR . 1.8 t0 -142.1 -52.12 0.41 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 0.776 . . . . 0.0 109.25 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 131.06 -39.15 1.82 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.547 1.154 . . . . 0.0 111.04 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.565 ' HB2' HG22 ' A' ' 93' ' ' THR . 33.6 p90 -125.77 -176.55 3.65 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.389 0.699 . . . . 0.0 110.959 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . 0.456 HG23 ' C ' ' A' ' 123' ' ' TYR . 1.1 pt -153.68 168.58 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 11.4 p -127.86 -174.0 3.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.399 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . 0.483 HD13 ' HD2' ' A' ' 78' ' ' LYS . 2.8 pp -75.38 -37.04 60.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -68.61 -47.83 65.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 110.319 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . 0.409 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 43.2 tt0 -62.65 -33.37 74.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 110.249 -179.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 41.6 t80 -72.36 -40.0 67.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.998 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.26 -54.38 25.62 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.316 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 23.1 mt-10 -61.6 -33.84 74.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 0.0 110.306 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . 0.409 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 12.3 t80 -62.45 -38.79 91.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 111.005 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . 0.465 ' CB ' ' HE2' ' A' ' 74' ' ' LYS . 2.2 t -67.29 -29.23 68.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 110.029 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.579 1.174 . . . . 0.0 109.342 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.493 0.187 . . . . 0.0 110.986 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.95 -59.96 2.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 -46.41 -29.64 1.8 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.539 1.149 . . . . 0.0 110.266 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -52.8 -34.43 53.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.128 . . . . 0.0 109.265 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -67.17 -45.4 77.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.365 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.819 ' CE1' HG23 ' A' ' 17' ' ' VAL . 0.2 OUTLIER -60.6 -57.07 14.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 111.049 179.976 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.89 -32.64 72.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.094 . . . . 0.0 109.307 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 5.3 tt0 -57.14 -57.64 11.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.4 1.063 . . . . 0.0 110.353 179.906 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.874 ' O ' HD13 ' A' ' 9' ' ' ILE . 0.1 OUTLIER -61.92 -34.38 62.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.48 1.112 . . . . 0.0 109.301 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 42.7 t0 -69.66 62.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.159 . . . . 0.0 109.286 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.442 ' N ' ' O ' ' A' ' 9' ' ' ILE . 86.0 t -48.84 -35.18 6.65 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.579 1.174 . . . . 0.0 109.32 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.6 m120 -51.51 -46.44 63.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 109.302 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 78.2 39.24 23.7 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.516 1.135 . . . . 0.0 110.953 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -93.15 -29.75 15.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 0.757 . . . . 0.0 109.281 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 96.45 39.49 4.19 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.568 1.167 . . . . 0.0 111.032 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -159.07 170.22 22.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 0.775 . . . . 0.0 109.325 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.819 HG23 ' CE1' ' A' ' 6' ' ' PHE . 2.4 t -132.42 163.81 36.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.427 1.079 . . . . 0.0 109.25 -179.913 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . 0.499 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 1.7 p -130.53 171.52 12.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.431 1.082 . . . . 0.0 110.035 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.491 ' O ' HG12 ' A' ' 22' ' ' VAL . 2.0 t80 -58.3 -45.13 88.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.521 1.138 . . . . 0.0 111.07 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.42 ' HG2' ' N ' ' A' ' 21' ' ' GLU . 2.7 pt-20 -72.08 -31.02 65.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 1.154 . . . . 0.0 110.286 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.42 ' N ' ' HG2' ' A' ' 20' ' ' GLU . 3.0 tt0 -70.94 -46.16 62.92 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.498 1.124 . . . . 0.0 110.343 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.708 ' CG1' HD21 ' A' ' 38' ' ' LEU . 9.8 p -66.26 -36.5 77.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 109.297 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.5 ttmt -64.73 -43.76 92.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 109.334 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.31 -34.35 77.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.415 ' HD2' HG21 ' A' ' 9' ' ' ILE . 44.1 t80 -60.91 -60.18 4.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.079 . . . . 0.0 111.049 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 7.5 p -64.02 -32.38 57.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.403 ' O ' ' C ' ' A' ' 28' ' ' LYS . 43.4 t -52.73 -43.75 65.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.037 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 27' ' ' SER . 1.1 tttm -39.95 -38.49 0.71 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 0.0 109.241 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -76.95 -87.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.324 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.7 mmt85 -134.39 -168.72 2.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 110.33 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -143.66 53.06 1.32 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.426 ' O ' HG22 ' A' ' 32' ' ' ILE . 3.3 mt -83.32 65.7 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 109.34 179.934 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 64.45 34.14 10.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.327 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.518 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 8.4 p30 -56.76 -28.76 61.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 25.2 mt-10 -51.94 -61.41 2.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.279 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 39' ' ' GLN . 0.2 OUTLIER -68.42 -61.79 1.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.311 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.41 ' C ' ' O ' ' A' ' 36' ' ' GLN . 0.2 OUTLIER -39.83 -58.5 1.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.127 . . . . 0.0 109.302 179.94 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.708 HD21 ' CG1' ' A' ' 22' ' ' VAL . 4.1 tt -54.01 -42.61 69.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.352 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.475 ' O ' ' CB ' ' A' ' 43' ' ' LYS . 0.5 OUTLIER -59.81 -30.47 68.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 110.327 179.938 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.99 -61.31 1.83 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.536 HG23 ' N ' ' A' ' 42' ' ' PHE . 18.6 tt -57.54 -58.71 4.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.464 1.103 . . . . 0.0 109.293 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.536 ' N ' HG23 ' A' ' 41' ' ' ILE . 28.7 t80 -47.3 -59.83 2.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.092 . . . . 0.0 110.99 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . 0.475 ' CB ' ' O ' ' A' ' 39' ' ' GLN . 0.0 OUTLIER -49.82 -41.08 44.0 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -62.79 -42.8 99.86 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.117 . . . . 0.0 110.035 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.415 ' CG2' ' N ' ' A' ' 46' ' ' ASP . 1.2 tp -71.27 -47.81 57.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.596 1.185 . . . . 0.0 109.292 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . 0.415 ' N ' ' CG2' ' A' ' 45' ' ' ILE . 1.0 OUTLIER -66.88 95.52 0.37 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 109.294 179.968 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -73.06 -40.58 64.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.374 179.927 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -79.69 -51.36 9.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 98.9 34.48 5.17 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . 0.401 ' N ' ' OD1' ' A' ' 50' ' ' ASN . 4.7 p30 -66.27 -29.76 70.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 0.785 . . . . 0.0 109.268 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 102.75 -0.41 48.87 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.544 1.153 . . . . 0.0 111.068 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -134.78 169.14 17.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.5 0.765 . . . . 0.0 110.339 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.489 ' CD1' ' HB ' ' A' ' 17' ' ' VAL . 0.8 OUTLIER -138.07 -175.35 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.523 1.139 . . . . 0.0 109.273 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . 0.516 ' OD1' ' N ' ' A' ' 56' ' ' ASN . 3.4 p30 -126.98 -158.57 0.88 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.443 1.089 . . . . 0.0 109.201 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -69.46 -60.93 2.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 110.287 -179.941 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.516 ' N ' ' OD1' ' A' ' 54' ' ' ASP . 2.4 t30 -56.7 -60.58 3.34 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -41.42 -41.83 2.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 110.272 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.451 ' CE2' ' HB2' ' A' ' 6' ' ' PHE . 1.4 t80 -69.76 -40.24 76.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 111.01 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . 0.424 ' N ' ' O ' ' A' ' 56' ' ' ASN . . . -55.4 -46.3 76.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.33 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 17.6 tttm -67.32 -46.35 73.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.599 1.187 . . . . 0.0 109.291 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 11.2 t80 -50.72 -48.83 58.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.467 1.104 . . . . 0.0 111.011 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 1.7 t80 -44.83 -48.35 11.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 111.078 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 42.86 80.09 0.05 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.509 1.131 . . . . 0.0 111.007 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 55.2 p -73.12 77.06 1.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 0.744 . . . . 0.0 110.015 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 4.1 tt -130.06 -50.13 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 -179.908 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 2.7 pt20 -179.61 176.8 0.76 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.265 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -125.06 -135.95 4.46 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.545 1.153 . . . . 0.0 110.939 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -168.09 142.1 3.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 0.746 . . . . 0.0 110.357 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -145.56 173.12 12.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.508 1.13 . . . . 0.0 109.269 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -83.33 54.58 2.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.256 -179.932 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.404 ' C ' ' N ' ' A' ' 73' ' ' ASP . 0.2 OUTLIER -74.68 -49.88 19.66 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.129 . . . . 0.0 109.954 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 8.0 m-20 -42.61 -29.64 0.31 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.513 1.133 . . . . 0.0 109.353 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . 0.404 ' N ' ' C ' ' A' ' 71' ' ' SER . 0.7 OUTLIER -67.78 -55.44 13.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.335 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 69.9 mttt -68.14 -30.32 69.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.275 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.508 ' O ' HG23 ' A' ' 79' ' ' VAL . 12.0 mm -62.56 -46.86 95.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -47.31 -59.68 5.65 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.493 1.12 . . . . 0.0 110.98 -179.941 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.1 tp -56.57 -48.72 76.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 0.771 . . . . 0.0 109.282 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 52.2 tttt -47.69 -43.87 26.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.343 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . 0.508 HG23 ' O ' ' A' ' 75' ' ' ILE . 75.2 t -62.1 -59.04 4.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.398 1.061 . . . . 0.0 109.254 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -44.07 -57.98 3.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 3.9 m-30 -54.12 -36.35 63.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 111.037 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.43 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -66.86 -36.28 81.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 0.0 109.243 -179.959 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.93 -42.72 89.74 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 1.143 . . . . 0.0 109.252 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . 0.452 ' O ' ' N ' ' A' ' 86' ' ' VAL . 3.0 mtp -54.47 -51.44 65.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 111.069 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -63.86 78.46 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.452 ' N ' ' O ' ' A' ' 84' ' ' MET . 69.1 t -67.15 -29.81 47.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.407 ' OD1' ' N ' ' A' ' 88' ' ' GLY . 1.3 p30 -68.12 -48.55 65.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . 0.407 ' N ' ' OD1' ' A' ' 87' ' ' ASP . . . 99.78 78.47 1.37 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.59 1.181 . . . . 0.0 111.042 -179.889 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -130.97 -45.91 1.03 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 0.793 . . . . 0.0 109.32 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . 0.584 ' O ' HD23 ' A' ' 126' ' ' LEU . . . 108.02 1.36 33.91 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.473 1.108 . . . . 0.0 111.038 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.9 mttm -122.07 176.44 5.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 0.745 . . . . 0.0 109.284 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -154.33 168.25 27.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.438 1.086 . . . . 0.0 109.297 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . 0.481 HG22 ' CD2' ' A' ' 123' ' ' TYR . 30.7 p -130.31 -176.09 3.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 110.442 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . 0.424 ' O ' ' CB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -74.74 -34.01 62.45 Favored 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . 0.403 ' N ' ' HG2' ' A' ' 94' ' ' LYS . 0.6 OUTLIER -70.05 -50.0 45.58 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 110.225 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -59.18 -60.62 3.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 110.288 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . 0.534 HG22 ' CE2' ' A' ' 101' ' ' PHE . 0.4 OUTLIER -50.69 -44.43 25.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . 0.424 ' CB ' ' O ' ' A' ' 94' ' ' LYS . 10.3 m -63.21 -29.86 71.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 110.431 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.26 -50.2 19.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.968 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 7.8 t80 -57.97 -46.17 85.56 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 111.005 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.824 ' CD2' HG11 ' A' ' 109' ' ' VAL . 11.5 m-85 -74.65 -30.35 61.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 110.975 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 6.6 mttt -41.6 -29.92 0.2 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.518 1.136 . . . . 0.0 109.217 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . 0.424 ' N ' ' C ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -44.26 -38.67 3.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 109.231 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 24.0 m-70 -97.95 -42.51 7.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 109.573 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . 0.408 ' O ' ' N ' ' A' ' 107' ' ' GLU . . . 94.75 17.13 39.51 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . . . . . . . . . 2.0 pt -66.23 76.98 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.493 0.761 . . . . 0.0 109.238 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.576 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 1.7 pp20? -46.32 -29.79 1.8 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.426 1.079 . . . . 0.0 110.295 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.416 ' O ' ' N ' ' A' ' 111' ' ' GLU . 1.5 tppt? -43.18 -51.73 5.9 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.501 1.126 . . . . 0.0 109.335 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.824 HG11 ' CD2' ' A' ' 101' ' ' PHE . 3.8 t -48.79 -40.24 11.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.294 179.918 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.576 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -57.94 -35.22 70.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.416 ' N ' ' O ' ' A' ' 108' ' ' LYS . 2.5 tp10 -74.32 -39.23 62.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 110.282 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . 0.482 ' O ' ' HB2' ' A' ' 116' ' ' ALA . 4.5 mm-40 -67.85 -32.08 72.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 110.275 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 35.9 t -75.01 -44.48 44.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.338 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.06 -43.52 91.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 111.009 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 2.1 tttm -75.33 -32.74 61.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.458 1.099 . . . . 0.0 109.254 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . 0.482 ' HB2' ' O ' ' A' ' 112' ' ' GLN . . . -64.23 -54.09 38.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.287 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 2.1 t70 -66.34 77.4 0.1 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . 0.409 ' N ' ' O ' ' A' ' 116' ' ' ALA . . . -72.79 -45.76 56.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -52.7 -31.87 39.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 72.65 113.96 0.06 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.485 1.116 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . 0.425 ' OD1' ' N ' ' A' ' 122' ' ' GLY . 22.1 p-10 -178.0 -41.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 0.753 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . 0.425 ' N ' ' OD1' ' A' ' 121' ' ' ASP . . . 94.26 35.17 6.1 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.518 1.136 . . . . 0.0 111.059 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.481 ' CD2' HG22 ' A' ' 93' ' ' THR . 9.7 t80 -155.7 119.67 4.51 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.507 0.769 . . . . 0.0 110.987 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 16.6 tt -121.93 170.35 12.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 6.9 p -129.88 -176.75 4.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 110.417 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . 0.584 HD23 ' O ' ' A' ' 90' ' ' GLY . 2.7 mm? -74.32 -43.06 58.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 109.282 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -66.76 -55.87 13.05 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.492 1.12 . . . . 0.0 110.365 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . 0.478 ' O ' ' CB ' ' A' ' 132' ' ' PHE . 55.0 tt0 -45.94 -36.3 5.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.261 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -74.76 -52.06 12.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 111.042 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -48.52 -55.12 11.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -64.69 -49.57 70.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 110.286 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . 0.478 ' CB ' ' O ' ' A' ' 128' ' ' GLU . 14.9 t80 -48.63 -33.58 10.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 110.99 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 5.6 t -53.86 -39.93 66.08 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.558 1.161 . . . . 0.0 110.009 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.292 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.405 ' N ' ' HB3' ' A' ' 4' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.518 0.199 . . . . 0.0 110.976 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -69.85 -60.05 2.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.105 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 17.7 mt-10 -73.05 -30.73 63.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 110.285 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -67.35 -29.95 69.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 109.408 179.893 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.491 HD23 ' HZ ' ' A' ' 25' ' ' PHE . 2.5 tp -42.12 -59.98 1.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 49.1 t80 -47.32 -32.77 5.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 111.027 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -73.06 -54.21 9.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 36.0 tt0 -46.4 -42.96 15.88 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 110.317 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.9 HD11 ' CE1' ' A' ' 25' ' ' PHE . 1.5 mt -51.06 -29.68 8.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.26 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.432 ' N ' ' O ' ' A' ' 7' ' ' LYS . 42.3 m-20 -67.38 70.06 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.705 HG23 ' H ' ' A' ' 12' ' ' ASN . 3.1 m -40.44 -64.33 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 109.354 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . 0.705 ' H ' HG23 ' A' ' 11' ' ' VAL . 10.1 p-10 -45.98 -46.58 16.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.444 1.09 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.453 ' N ' ' CG ' ' A' ' 12' ' ' ASN . . . 94.77 94.37 1.66 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.464 1.102 . . . . 0.0 111.008 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.467 ' N ' ' OD1' ' A' ' 14' ' ' ASP . 5.1 p-10 -141.04 -47.09 0.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 0.75 . . . . 0.0 109.248 -179.944 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 122.17 -9.55 9.55 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.489 1.118 . . . . 0.0 110.971 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -122.22 175.16 6.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 0.744 . . . . 0.0 109.246 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.877 HG22 ' HB3' ' A' ' 21' ' ' GLU . 0.5 OUTLIER -134.52 177.38 6.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . 0.657 ' N ' HG13 ' A' ' 17' ' ' VAL . 27.6 p -122.89 -174.79 3.01 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.368 1.042 . . . . 0.0 110.004 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.493 ' O ' HG12 ' A' ' 22' ' ' VAL . 22.9 p90 -69.13 -37.97 78.61 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.403 1.064 . . . . 0.0 110.991 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.476 ' N ' ' CG ' ' A' ' 19' ' ' TYR . 6.3 tt0 -76.58 -37.55 56.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.298 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.877 ' HB3' HG22 ' A' ' 17' ' ' VAL . 8.0 tt0 -67.28 -40.23 86.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.569 1.168 . . . . 0.0 110.293 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.858 HG13 HD21 ' A' ' 38' ' ' LEU . 9.8 p -70.12 -42.54 79.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.351 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.453 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -64.93 -29.95 70.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 179.973 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.453 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -71.61 -45.44 62.12 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.562 1.164 . . . . 0.0 109.206 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.9 ' CE1' HD11 ' A' ' 9' ' ' ILE . 5.9 t80 -58.9 -53.59 56.69 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.526 1.141 . . . . 0.0 110.957 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . 0.447 HG11 HD13 ' A' ' 38' ' ' LEU . 9.7 p -56.48 -49.67 76.29 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.411 0 O-C-N 124.47 1.106 . . . . 0.0 109.249 -179.931 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.443 ' N ' HG13 ' A' ' 26' ' ' VAL . 11.7 p -43.84 -49.17 8.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 110.009 -179.93 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.26 -29.52 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 109.265 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.416 ' N ' ' C ' ' A' ' 27' ' ' SER . 6.2 ttmt -74.34 -76.95 0.12 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.284 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 5.0 mmm180 -133.8 -168.64 2.15 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 110.324 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -151.26 52.81 0.84 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.227 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.532 HG23 ' N ' ' A' ' 33' ' ' LYS . 9.7 tp -101.2 -55.35 6.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 109.319 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.532 ' N ' HG23 ' A' ' 32' ' ' ILE . 3.9 mttt -161.42 39.98 0.14 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.576 1.173 . . . . 0.0 109.331 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.491 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 3.4 p-10 -66.87 -34.37 77.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 32.2 tt0 -65.93 -55.99 14.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.302 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 6.7 tp-100 -55.44 -60.6 3.19 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.581 1.176 . . . . 0.0 110.27 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -51.36 -56.91 10.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.112 . . . . 0.0 109.279 -179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.858 HD21 HG13 ' A' ' 22' ' ' VAL . 0.7 OUTLIER -51.32 -33.2 28.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.108 . . . . 0.0 109.298 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -63.44 -48.35 78.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 1.093 . . . . 0.0 110.264 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 2.0 mp -61.07 -60.63 3.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.31 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.455 HG22 ' CE1' ' A' ' 61' ' ' PHE . 61.4 mt -50.98 -60.42 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.476 ' CB ' ' O ' ' A' ' 38' ' ' LEU . 48.3 t80 -42.57 -61.51 1.21 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 110.955 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.12 -29.86 58.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.44 1.088 . . . . 0.0 109.267 -179.916 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . 0.415 ' N ' ' O ' ' A' ' 41' ' ' ILE . 0.2 OUTLIER -66.71 -56.26 11.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 110.06 179.944 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.434 HG22 ' O ' ' A' ' 42' ' ' PHE . 9.6 tp -65.14 -37.88 81.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.452 1.095 . . . . 0.0 109.325 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -55.86 99.85 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 0.0 109.347 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -112.73 -45.77 3.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 109.334 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . 0.419 ' OD2' ' ND2' ' A' ' 50' ' ' ASN . 1.0 OUTLIER -66.9 -40.87 87.86 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.334 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 104.8 15.64 19.76 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.501 1.125 . . . . 0.0 110.984 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . 0.428 ' OD1' ' N ' ' A' ' 51' ' ' GLY . 12.8 p30 -74.31 -29.23 61.53 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.566 0.804 . . . . 0.0 109.323 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . 0.428 ' N ' ' OD1' ' A' ' 50' ' ' ASN . . . 72.96 30.66 63.01 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.424 1.077 . . . . 0.0 111.033 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -126.56 165.4 19.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 0.746 . . . . 0.0 110.279 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.76 HG23 ' HB2' ' A' ' 57' ' ' GLU . 74.1 mt -136.81 119.96 21.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 22.9 p30 -117.19 -177.39 3.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.433 1.083 . . . . 0.0 109.34 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -39.39 -41.29 0.92 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.543 1.152 . . . . 0.0 110.303 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -65.73 -60.61 2.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.56 1.163 . . . . 0.0 109.34 179.94 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.76 ' HB2' HG23 ' A' ' 53' ' ' ILE . 2.2 mm-40 -55.7 -33.91 64.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.336 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.401 ' O ' ' CB ' ' A' ' 61' ' ' PHE . 30.6 t80 -64.02 -58.15 7.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -49.67 -45.16 48.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 0.0 109.272 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 9.5 mttt -67.91 -29.83 69.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.343 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.455 ' CE1' HG22 ' A' ' 41' ' ' ILE . 0.5 OUTLIER -61.77 -56.39 20.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.438 1.086 . . . . 0.0 111.025 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 10.3 t80 -70.25 -31.45 68.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.417 1.073 . . . . 0.0 110.952 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . -49.14 -92.94 0.01 OUTLIER Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.466 1.104 . . . . 0.0 111.009 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 179.77 57.3 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.411 0.713 . . . . 0.0 109.937 179.943 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.444 ' O ' HG23 ' A' ' 65' ' ' ILE . 0.4 OUTLIER -95.48 31.67 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.568 1.167 . . . . 0.0 109.296 179.952 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -111.45 124.11 51.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.588 1.18 . . . . 0.0 110.314 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 169.26 104.33 0.17 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.488 1.117 . . . . 0.0 110.923 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 2.3 pt20 -170.88 167.97 7.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 0.779 . . . . 0.0 110.25 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -96.01 174.66 6.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.095 . . . . 0.0 109.281 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 8.3 mp -84.46 53.54 2.69 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.589 1.181 . . . . 0.0 109.345 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 47.5 p -72.46 -44.92 61.68 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.412 1.07 . . . . 0.0 109.995 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . 0.412 ' HA ' ' CG1' ' A' ' 75' ' ' ILE . 6.2 p-10 -50.07 -29.9 9.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -73.82 -40.15 63.55 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.552 1.158 . . . . 0.0 109.308 179.937 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 9.9 mmtt -75.21 -59.74 2.61 Favored 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.444 1.09 . . . . 0.0 109.291 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.538 ' O ' HG23 ' A' ' 79' ' ' VAL . 1.3 pp -58.36 -29.73 38.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -69.06 -59.78 5.66 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.481 1.113 . . . . 0.0 110.985 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.704 HD21 ' CE2' ' A' ' 129' ' ' PHE . 10.5 tt -56.21 -32.1 64.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 0.772 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 16.5 ttpt -68.73 -49.79 55.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . 0.538 HG23 ' O ' ' A' ' 75' ' ' ILE . 12.8 t -55.04 -48.54 75.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -56.58 -50.42 71.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.334 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.644 ' CE2' HD12 ' A' ' 92' ' ' LEU . 2.5 t80 -56.6 -32.78 65.59 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 1.154 . . . . 0.0 111.025 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.45 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -75.29 -35.43 61.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 179.959 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.14 -47.08 87.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.31 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 38.7 mmt -55.03 -38.09 67.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 111.0 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -78.15 62.31 2.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -87.62 13.42 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.351 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -101.77 -33.06 9.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.577 1.173 . . . . 0.0 109.173 -179.904 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 102.86 89.7 2.11 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.413 1.07 . . . . 0.0 111.026 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -157.47 -48.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 0.749 . . . . 0.0 109.354 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 89.35 20.54 44.79 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.424 1.078 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 9.3 pttt -153.49 156.01 37.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 0.745 . . . . 0.0 109.26 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . 0.644 HD12 ' CE2' ' A' ' 81' ' ' TYR . 17.6 mt -120.29 165.24 15.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.349 179.936 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . 0.523 HG22 ' CD2' ' A' ' 123' ' ' TYR . 1.2 p -120.3 -175.16 2.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.435 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . 0.448 ' CE ' ' HB2' ' A' ' 117' ' ' ASP . 86.9 mttt -75.57 -50.02 16.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 109.279 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . 0.444 ' O ' HG22 ' A' ' 98' ' ' THR . 8.8 pt-20 -58.03 -36.72 73.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.444 1.09 . . . . 0.0 110.316 179.909 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . 0.474 ' OE1' HD23 ' A' ' 92' ' ' LEU . 46.2 mt-10 -69.68 -60.56 2.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 110.35 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . 0.472 ' O ' ' CD1' ' A' ' 101' ' ' PHE . 0.3 OUTLIER -48.17 -44.02 12.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.132 . . . . 0.0 109.306 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . 0.723 ' OG1' ' HB2' ' A' ' 110' ' ' ALA . 0.6 OUTLIER -72.03 -29.57 64.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.445 -179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 4.8 t -67.64 -44.27 78.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.006 179.936 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -75.22 -43.72 50.18 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.959 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.472 ' CD1' ' O ' ' A' ' 97' ' ' VAL . 4.1 m-85 -65.67 -30.43 71.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.145 . . . . 0.0 110.978 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -42.69 -30.98 0.41 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.532 1.145 . . . . 0.0 109.264 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 1.2 mptp? -50.1 -42.22 49.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.109 . . . . 0.0 109.33 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . 0.401 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.1 OUTLIER -63.93 -58.74 5.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.097 . . . . 0.0 109.605 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 131.39 -24.1 4.21 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.439 1.087 . . . . 0.0 111.055 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.625 HG23 ' O ' ' A' ' 106' ' ' ILE . 0.6 OUTLIER -73.44 78.65 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.505 0.767 . . . . 0.0 109.342 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.407 ' HG3' ' N ' ' A' ' 108' ' ' LYS . 2.7 pt-20 -63.1 -30.14 71.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.319 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.1 OUTLIER -43.73 -38.29 3.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 0.0 109.332 179.981 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -43.92 -30.93 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.35 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.723 ' HB2' ' OG1' ' A' ' 98' ' ' THR . . . -60.62 -47.07 87.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 109.369 179.923 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' A' ' 108' ' ' LYS . 25.8 tt0 -70.21 -31.13 68.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.232 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.63 -48.48 77.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.249 -179.919 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . . . . . . . . . 11.6 p -69.58 -36.38 70.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.602 1.189 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.9 ttt -56.73 -47.31 80.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.136 . . . . 0.0 111.032 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 8.0 mttt -75.27 -30.88 60.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.451 1.094 . . . . 0.0 109.256 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -57.61 -52.43 65.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 109.287 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . 0.448 ' HB2' ' CE ' ' A' ' 94' ' ' LYS . 12.0 t70 -44.07 -65.62 0.49 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.311 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . 40.45 29.8 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 109.309 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . 0.444 ' N ' ' C ' ' A' ' 117' ' ' ASP . 34.0 m120 -107.01 -49.1 3.35 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.474 1.109 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 111.29 62.1 0.48 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.435 1.084 . . . . 0.0 111.026 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 1.6 p-10 -156.31 -47.13 0.07 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.545 0.791 . . . . 0.0 109.296 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . 0.416 ' C ' ' CD1' ' A' ' 123' ' ' TYR . . . 88.89 25.98 27.99 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.481 1.113 . . . . 0.0 111.05 -179.916 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.523 ' CD2' HG22 ' A' ' 93' ' ' THR . 36.0 m-85 -146.44 158.97 43.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.578 0.811 . . . . 0.0 110.972 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . 0.484 ' CG2' ' N ' ' A' ' 125' ' ' THR . 46.2 mt -144.94 163.53 13.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . 0.484 ' N ' ' CG2' ' A' ' 124' ' ' ILE . 71.0 p -121.13 172.15 8.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.432 1.082 . . . . 0.0 110.389 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 1.2 pp -67.0 -34.89 78.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.443 1.089 . . . . 0.0 109.299 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -70.21 -46.49 64.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.329 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 49.4 tt0 -64.18 -32.4 73.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.294 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . 0.704 ' CE2' HD21 ' A' ' 77' ' ' LEU . 12.5 t80 -71.17 -44.58 65.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.938 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . 0.811 HD13 ' N ' ' A' ' 131' ' ' GLU . 0.3 OUTLIER -61.24 -56.39 21.14 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.468 1.105 . . . . 0.0 109.276 -179.938 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . 0.811 ' N ' HD13 ' A' ' 130' ' ' LEU . 1.2 tt0 -58.32 -43.46 88.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 110.311 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -51.84 -41.85 62.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.954 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -52.05 -29.73 22.52 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.554 1.159 . . . . 0.0 110.012 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.57 1.169 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.1 mtt . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.469 0.176 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.87 -59.11 2.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.11 . . . . 0.0 109.307 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -46.42 -30.04 1.97 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.301 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -58.18 -36.28 72.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.344 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.41 -59.7 3.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.566 ' CZ ' ' HB ' ' A' ' 17' ' ' VAL . 18.7 t80 -49.39 -35.61 19.4 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.555 1.159 . . . . 0.0 110.966 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.3 -38.86 60.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 109.278 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 -60.99 -57.72 11.45 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.493 HG22 ' O ' ' A' ' 6' ' ' PHE . 0.9 OUTLIER -46.2 -36.54 2.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 109.261 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 38.2 t0 -72.09 73.85 0.92 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.519 1.137 . . . . 0.0 109.333 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 78.2 t -51.25 -42.37 26.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 12.2 m120 -49.19 -38.93 27.53 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.478 1.111 . . . . 0.0 109.352 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 73.4 55.06 6.34 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.498 1.124 . . . . 0.0 111.01 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -109.97 -26.34 9.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.415 0.715 . . . . 0.0 109.286 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 97.95 12.6 45.95 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.529 1.143 . . . . 0.0 110.973 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -132.78 157.63 44.48 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.526 0.78 . . . . 0.0 109.344 179.938 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.566 ' HB ' ' CZ ' ' A' ' 6' ' ' PHE . 1.6 p -119.65 171.54 7.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.464 1.102 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . 0.446 ' H ' HG22 ' A' ' 17' ' ' VAL . 25.7 p -132.73 -176.92 4.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.57 1.169 . . . . 0.0 109.965 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.576 ' HB2' ' CZ ' ' A' ' 42' ' ' PHE . 2.0 t80 -71.08 -34.76 71.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.155 . . . . 0.0 110.979 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 4.1 mt-10 -74.57 -37.0 63.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.569 1.168 . . . . 0.0 110.262 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -73.76 -45.17 53.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.575 1.172 . . . . 0.0 110.328 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.827 HG13 HD21 ' A' ' 38' ' ' LEU . 1.4 p -61.0 -46.71 96.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 109.249 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.44 ' N ' ' CG1' ' A' ' 22' ' ' VAL . 38.6 pttt -64.09 -38.33 90.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -65.77 -38.35 88.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.564 1.165 . . . . 0.0 109.337 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -63.94 -60.29 3.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 111.057 179.937 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . 0.641 HG11 HD13 ' A' ' 38' ' ' LEU . 12.7 p -52.4 -42.88 39.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . . . . . . . . . 86.2 p -64.08 -33.31 75.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 110.006 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.5 ttpp -45.77 -32.57 2.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 0.0 109.326 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -76.19 -69.0 0.53 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.085 . . . . 0.0 109.251 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 13.3 mtp180 -141.62 -166.85 2.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.309 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -141.29 68.02 1.34 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.583 1.177 . . . . 0.0 109.284 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . 19.6 pt -104.17 40.25 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.419 1.074 . . . . 0.0 109.31 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 79.12 36.75 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 0.0 109.292 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.492 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 8.3 p30 -62.1 -28.88 69.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.357 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.79 -56.82 16.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.31 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.415 ' O ' ' N ' ' A' ' 39' ' ' GLN . 8.6 tt0 -66.08 -60.94 2.33 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -43.78 -53.13 6.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.827 HD21 HG13 ' A' ' 22' ' ' VAL . 0.9 OUTLIER -61.17 -36.47 79.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 109.293 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.465 ' O ' ' CB ' ' A' ' 43' ' ' LYS . 3.2 tt0 -61.59 -34.04 74.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 110.329 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.08 -60.77 2.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.58 HG23 ' H ' ' A' ' 42' ' ' PHE . 7.3 tp -56.75 -60.38 2.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.58 ' H ' HG23 ' A' ' 41' ' ' ILE . 68.7 t80 -46.31 -51.77 14.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.122 . . . . 0.0 110.98 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . 0.465 ' CB ' ' O ' ' A' ' 39' ' ' GLN . 0.9 OUTLIER -56.23 -34.58 66.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.269 -179.963 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.75 -61.61 1.7 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 109.986 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.715 HG21 ' HA ' ' A' ' 61' ' ' PHE . 2.7 pp -57.38 -44.86 85.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . 0.578 ' N ' HD12 ' A' ' 45' ' ' ILE . 24.3 t0 -114.34 100.65 8.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.107 . . . . 0.0 109.314 -179.935 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -121.09 4.97 10.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . 0.433 ' O ' ' C ' ' A' ' 49' ' ' GLY . 1.3 p30 -89.26 36.34 0.82 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . 0.433 ' C ' ' O ' ' A' ' 48' ' ' ASP . . . 34.73 42.26 0.31 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.487 1.117 . . . . 0.0 111.008 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 9.0 t-20 -97.19 -33.33 11.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 0.77 . . . . 0.0 109.288 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 47.76 22.24 1.83 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.464 1.103 . . . . 0.0 111.004 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -144.63 120.93 10.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 0.766 . . . . 0.0 110.263 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.887 HG22 ' CD ' ' A' ' 57' ' ' GLU . 1.0 OUTLIER -119.95 179.63 2.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.981 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . 0.408 ' O ' ' N ' ' A' ' 58' ' ' PHE . 2.2 p30 -130.33 -177.09 4.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 1.4 pp0? -52.37 -49.25 64.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 21.2 t30 -66.55 -59.42 3.64 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.478 1.111 . . . . 0.0 109.238 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.887 ' CD ' HG22 ' A' ' 53' ' ' ILE . 2.1 tt0 -50.5 -33.86 22.96 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.616 1.197 . . . . 0.0 110.31 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.408 ' N ' ' O ' ' A' ' 54' ' ' ASP . 38.9 t80 -74.82 -44.94 46.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.971 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.36 -42.45 63.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 -179.929 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.15 -47.97 54.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.254 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.715 ' HA ' HG21 ' A' ' 45' ' ' ILE . 0.0 OUTLIER -52.9 -33.82 52.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 110.975 -179.955 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 33.7 t80 -73.04 -41.36 64.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 110.992 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . 0.422 ' O ' ' N ' ' A' ' 65' ' ' ILE . . . -111.66 66.06 0.25 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.485 1.116 . . . . 0.0 111.043 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 9.5 t -67.61 71.35 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.506 0.768 . . . . 0.0 110.011 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.422 ' N ' ' O ' ' A' ' 63' ' ' GLY . 41.1 pt -53.64 -24.55 9.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.574 1.171 . . . . 0.0 109.34 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 69.2 mt-30 -63.17 -57.8 9.33 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 0.0 110.281 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 137.46 172.36 12.51 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.529 1.143 . . . . 0.0 111.008 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 4.2 pt20 -142.6 127.98 18.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 0.75 . . . . 0.0 110.322 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -86.18 159.61 19.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.461 1.1 . . . . 0.0 109.33 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 5.0 mp -128.6 55.38 1.7 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 68.8 p -74.49 -31.68 62.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 110.018 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . 0.736 ' HA ' HD12 ' A' ' 75' ' ' ILE . 1.2 m-20 -62.88 -29.96 71.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.426 1.079 . . . . 0.0 109.354 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -62.07 -38.88 90.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.3 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . . . . . . . . . 27.8 mttp -75.12 -38.75 60.97 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.113 . . . . 0.0 109.371 179.941 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.736 HD12 ' HA ' ' A' ' 72' ' ' ASP . 45.2 mt -60.36 -32.14 50.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.419 1.074 . . . . 0.0 109.325 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -65.26 -57.0 12.56 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.515 1.135 . . . . 0.0 111.013 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 5.8 tt -56.41 -34.9 67.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 0.798 . . . . 0.0 109.332 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.62 -50.6 66.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.583 1.177 . . . . 0.0 109.3 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . 0.733 HG23 ' O ' ' A' ' 75' ' ' ILE . 63.5 t -51.5 -56.7 4.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.36 -60.13 3.47 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.421 1.076 . . . . 0.0 109.397 179.92 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -44.61 -34.46 2.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.092 . . . . 0.0 110.952 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -73.62 -49.73 24.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -52.98 -55.46 23.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 0.0 109.245 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . 0.722 ' O ' HG23 ' A' ' 86' ' ' VAL . 17.9 mmt -43.13 -54.74 4.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -58.39 94.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 0.0 109.322 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.722 HG23 ' O ' ' A' ' 84' ' ' MET . 62.4 t -89.69 -25.28 5.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -54.2 -40.72 67.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 109.304 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 87.04 90.64 1.0 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.527 1.142 . . . . 0.0 110.952 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -159.72 -48.18 0.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 0.785 . . . . 0.0 109.331 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 101.8 31.87 5.27 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.448 1.093 . . . . 0.0 111.018 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.532 ' C ' HD12 ' A' ' 92' ' ' LEU . 0.1 OUTLIER -148.95 161.23 42.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 0.778 . . . . 0.0 109.324 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . 0.532 HD12 ' C ' ' A' ' 91' ' ' LYS . 5.5 mp -139.5 166.24 25.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.275 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 18.7 p -123.28 178.27 5.2 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 110.43 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.02 -33.45 70.37 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.573 1.171 . . . . 0.0 109.299 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 -75.29 -30.7 60.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.291 -179.938 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 17.5 tt0 -69.24 -46.2 67.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 110.324 179.922 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . 0.511 HG11 HG11 ' A' ' 113' ' ' VAL . 1.1 t -72.27 -37.66 59.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.431 1.082 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . 0.541 ' HA ' ' HB1' ' A' ' 110' ' ' ALA . 1.3 m -63.65 -50.08 70.69 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.427 1.079 . . . . 0.0 110.368 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 8.3 t -68.21 -52.73 30.98 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.532 1.145 . . . . 0.0 109.984 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -44.74 -49.21 10.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.572 1.17 . . . . 0.0 111.028 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.667 ' CE2' ' CG1' ' A' ' 109' ' ' VAL . 11.6 m-85 -75.18 -29.7 60.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.113 . . . . 0.0 111.044 179.931 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 3.9 tptt -49.95 -32.26 14.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -65.29 -32.43 74.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.445 1.09 . . . . 0.0 109.3 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . 0.443 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.1 OUTLIER -88.18 -50.67 6.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.434 1.083 . . . . 0.0 109.587 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 123.37 -12.92 8.38 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.562 1.164 . . . . 0.0 110.995 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.706 HG23 ' O ' ' A' ' 106' ' ' ILE . 2.3 tt -72.56 74.93 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.552 0.795 . . . . 0.0 109.325 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.43 ' O ' ' N ' ' A' ' 111' ' ' GLU . 1.4 tt0 -75.09 -30.07 60.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.524 1.14 . . . . 0.0 110.278 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 7.4 mtmt -42.09 -59.64 1.69 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 109.33 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.667 ' CG1' ' CE2' ' A' ' 101' ' ' PHE . 1.0 OUTLIER -54.78 -43.47 67.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.391 179.93 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.541 ' HB1' ' HA ' ' A' ' 98' ' ' THR . . . -61.02 -32.58 72.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.43 ' N ' ' O ' ' A' ' 107' ' ' GLU . 3.7 tt0 -71.87 -39.93 69.32 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 1.136 . . . . 0.0 110.304 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -72.33 -30.99 65.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.469 1.105 . . . . 0.0 110.346 179.937 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . 0.511 HG11 HG11 ' A' ' 97' ' ' VAL . 40.8 t -73.53 -39.06 53.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.379 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 2.8 ttp -69.89 -38.79 76.46 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.49 1.118 . . . . 0.0 111.043 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 21.4 mttt -75.21 -30.02 60.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.483 1.114 . . . . 0.0 109.273 -179.937 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.28 -52.54 58.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.326 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 46.3 t0 -70.69 79.97 0.6 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -126.87 24.65 6.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 7.4 p-10 -94.36 33.2 1.43 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.538 1.149 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 50.48 51.57 31.78 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.474 1.109 . . . . 0.0 110.999 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -124.73 -63.99 1.14 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.545 0.791 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 111.21 -30.18 8.17 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.485 1.116 . . . . 0.0 111.024 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . . . . . . . . . 24.3 p90 -133.61 154.78 50.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.54 0.788 . . . . 0.0 110.976 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . . . . . . . . . 1.4 pp -122.99 170.16 13.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.283 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 62.1 p -122.19 160.99 24.02 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.572 1.17 . . . . 0.0 110.366 -179.925 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 3.5 pp -59.28 -39.04 81.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.155 . . . . 0.0 109.215 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -66.84 -46.51 74.86 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 110.35 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 42.5 tt0 -65.57 -38.72 90.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 110.251 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . . . . . . . . . 62.2 t80 -64.99 -43.33 92.92 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 111.05 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -61.32 -51.56 68.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.242 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 23.5 mt-10 -60.39 -31.69 70.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 110.28 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 3.7 t80 -57.79 -46.02 85.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 0.0 110.989 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.07 -29.91 60.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.953 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 2.1 tp . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.959 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.469 0.176 . . . . 0.0 111.051 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -40.51 -34.08 0.32 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.588 1.18 . . . . 0.0 109.344 -179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -56.71 -60.01 4.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.541 1.15 . . . . 0.0 110.302 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.439 ' O ' ' N ' ' A' ' 7' ' ' LYS . . . -74.96 -51.29 14.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.406 ' C ' ' O ' ' A' ' 4' ' ' ALA . 1.6 mm? -40.05 -58.76 1.37 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.857 ' CE2' HG23 ' A' ' 17' ' ' VAL . 0.9 OUTLIER -44.21 -38.73 3.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 0.0 111.03 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.3 OUTLIER -73.52 -43.81 59.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.358 179.932 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 12.3 tt0 -50.94 -54.67 22.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.31 179.934 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -57.35 -29.25 32.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 0.0 109.315 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 22.9 t70 -83.46 49.63 1.62 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 109.256 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.616 HG23 ' H ' ' A' ' 12' ' ' ASN . 2.2 m -41.13 -61.69 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.115 . . . . 0.0 109.363 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . 0.616 ' H ' HG23 ' A' ' 11' ' ' VAL . 0.1 OUTLIER -35.39 -47.42 0.43 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.29 179.956 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 91.27 104.32 1.35 Allowed Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.492 1.12 . . . . 0.0 111.009 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -154.02 -45.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 0.749 . . . . 0.0 109.31 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 107.26 27.76 5.18 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.46 1.1 . . . . 0.0 111.001 -179.939 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.616 ' HB1' ' O ' ' A' ' 53' ' ' ILE . . . -149.38 161.83 41.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.446 0.733 . . . . 0.0 109.275 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.857 HG23 ' CE2' ' A' ' 6' ' ' PHE . 21.3 t -119.52 157.24 21.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . . . . . . . . . 25.0 p -125.25 162.49 24.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.417 1.073 . . . . 0.0 110.035 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.434 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 21.2 p90 -50.9 -33.62 24.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.538 1.149 . . . . 0.0 111.021 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.434 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 10.9 tt0 -75.35 -46.88 30.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 110.325 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -68.61 -33.05 73.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 110.266 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 1.07 ' CG1' HD11 ' A' ' 38' ' ' LEU . 0.3 OUTLIER -70.5 -41.56 78.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.103 . . . . 0.0 109.237 -179.956 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.455 ' HG3' ' N ' ' A' ' 24' ' ' ALA . 0.1 OUTLIER -69.92 -29.97 67.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.087 . . . . 0.0 109.301 -179.938 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.455 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -75.59 -40.42 56.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 8.7 t80 -61.84 -52.32 64.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 110.958 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 7.8 p -63.48 -45.33 98.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.33 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.412 ' C ' ' N ' ' A' ' 29' ' ' LYS . 43.9 t -51.91 -47.63 64.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.098 . . . . 0.0 109.981 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 7.0 mttt -40.49 -31.74 0.16 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 109.332 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.412 ' N ' ' C ' ' A' ' 27' ' ' SER . 0.0 OUTLIER -75.13 -73.66 0.24 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.145 . . . . 0.0 109.267 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 1.3 mmt-85 -130.33 -168.32 1.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.258 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.08 51.35 1.22 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 1.014 HD11 HD11 ' A' ' 75' ' ' ILE . 0.6 OUTLIER -94.93 56.83 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.213 -179.924 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 51.0 mmtt 66.26 36.01 5.65 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.478 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 7.3 p30 -61.92 -29.36 70.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 109.311 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -52.27 -59.98 3.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.413 1.07 . . . . 0.0 110.308 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.407 ' O ' ' C ' ' A' ' 37' ' ' LEU . 29.7 tp60 -73.47 -58.83 3.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 110.344 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 36' ' ' GLN . 3.1 tt -39.25 -46.06 1.47 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 1.07 HD11 ' CG1' ' A' ' 22' ' ' VAL . 3.3 tm? -67.65 -57.46 6.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.446 1.091 . . . . 0.0 109.278 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . . . . . . . . . 23.1 tm0? -39.77 -54.97 2.03 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.113 . . . . 0.0 110.295 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 1.6 tt -59.64 -59.41 5.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.606 HG22 ' N ' ' A' ' 42' ' ' PHE . 0.2 OUTLIER -39.78 -60.63 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.346 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.606 ' N ' HG22 ' A' ' 41' ' ' ILE . 8.6 t80 -48.53 -60.64 2.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 110.982 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.36 -30.24 2.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.081 . . . . 0.0 109.292 -179.908 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.62 -50.15 16.35 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.485 1.115 . . . . 0.0 109.979 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 5.5 mm -69.34 -60.65 2.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.074 . . . . 0.0 109.306 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . 0.442 ' N ' ' O ' ' A' ' 42' ' ' PHE . 0.4 OUTLIER -73.4 92.88 1.88 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 0.0 109.251 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -109.06 -2.69 17.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -86.45 -10.54 53.99 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.441 1.088 . . . . 0.0 109.247 -179.912 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 69.96 52.16 20.41 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.563 1.164 . . . . 0.0 111.017 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -97.54 -37.63 9.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.405 0.709 . . . . 0.0 109.31 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 87.68 -22.07 19.18 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.423 1.077 . . . . 0.0 111.036 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . 0.485 ' O ' HG23 ' A' ' 53' ' ' ILE . 1.5 mt-10 -128.73 -174.23 3.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.477 0.751 . . . . 0.0 110.31 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.665 HG22 ' CD ' ' A' ' 57' ' ' GLU . 0.6 OUTLIER -153.34 179.57 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 109.299 179.979 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 33.0 p30 -123.25 -173.94 2.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 20.1 pt20 -61.9 -33.58 74.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.565 1.166 . . . . 0.0 110.303 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -65.73 -61.41 2.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.665 ' CD ' HG22 ' A' ' 53' ' ' ILE . 40.7 mt-10 -52.2 -38.4 57.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.125 . . . . 0.0 110.252 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 49.3 t80 -68.07 -44.93 75.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 111.032 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.94 -43.53 66.37 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.929 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.52 -31.57 62.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.594 1.184 . . . . 0.0 109.279 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.454 ' O ' HG23 ' A' ' 65' ' ' ILE . 23.6 t80 -58.58 -42.66 88.54 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.534 1.146 . . . . 0.0 110.978 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . 0.503 ' O ' ' C ' ' A' ' 63' ' ' GLY . 3.7 t80 -59.73 -28.81 67.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 110.98 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . 0.503 ' C ' ' O ' ' A' ' 62' ' ' TYR . . . -29.19 -75.49 0.03 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.414 1.071 . . . . 0.0 111.041 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 4.7 p -178.57 45.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 0.78 . . . . 0.0 109.99 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.454 HG23 ' O ' ' A' ' 61' ' ' PHE . 2.7 pp -51.53 -34.48 15.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . 0.413 ' N ' HD12 ' A' ' 65' ' ' ILE . 0.1 OUTLIER -73.87 108.53 6.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 110.338 179.948 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -148.8 82.51 0.19 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.486 1.116 . . . . 0.0 110.967 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 4.6 tt0 -159.5 135.47 8.76 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.528 0.781 . . . . 0.0 110.355 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 3.4 p30 -128.63 127.42 42.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.292 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -179.7 -61.63 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.32 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.451 ' O ' ' N ' ' A' ' 74' ' ' LYS . 86.1 p -47.53 -42.41 23.3 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 110.006 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -43.64 -29.65 0.52 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.425 1.078 . . . . 0.0 109.311 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 16.8 t70 -70.13 -48.08 59.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 71' ' ' SER . 13.5 mmtt -72.63 -32.16 65.69 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.56 1.163 . . . . 0.0 109.355 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 1.014 HD11 HD11 ' A' ' 32' ' ' ILE . 80.9 mt -60.55 -29.66 45.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.456 1.097 . . . . 0.0 109.324 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -66.2 -57.35 10.68 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.483 1.115 . . . . 0.0 110.979 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.604 HD21 ' HE2' ' A' ' 129' ' ' PHE . 6.7 tt -60.72 -29.77 69.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 0.757 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.76 -42.07 70.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 109.383 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 2.2 t -63.73 -39.09 84.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 0.0 109.268 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.27 -56.5 10.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.749 ' CZ ' ' CE2' ' A' ' 129' ' ' PHE . 0.2 OUTLIER -50.4 -48.47 56.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 110.978 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.472 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -65.78 -36.18 82.81 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.554 1.159 . . . . 0.0 109.316 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.9 tt -60.77 -35.23 75.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.942 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . 0.536 ' HG2' ' CD2' ' A' ' 100' ' ' PHE . 0.0 OUTLIER -64.65 -54.18 35.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.992 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 11.9 t0 -57.83 93.05 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 8.5 p -84.44 -8.81 11.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.262 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -70.83 -30.58 67.05 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 0.0 109.388 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 77.63 87.73 0.39 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.484 1.115 . . . . 0.0 110.963 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -158.36 -48.99 0.06 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.533 0.784 . . . . 0.0 109.34 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 108.15 38.42 1.98 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.543 1.152 . . . . 0.0 111.002 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -149.48 170.35 18.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 0.771 . . . . 0.0 109.246 -179.921 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . 0.497 HD13 ' CD2' ' A' ' 81' ' ' TYR . 0.2 OUTLIER -151.96 158.06 42.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 109.326 -179.952 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . 0.43 HG22 ' CD2' ' A' ' 123' ' ' TYR . 6.5 p -120.47 172.33 7.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.45 1.094 . . . . 0.0 110.395 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . 0.416 ' O ' ' HB ' ' A' ' 98' ' ' THR . 0.0 OUTLIER -64.24 -37.31 87.02 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.74 -34.25 69.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.153 . . . . 0.0 110.249 -179.933 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -72.53 -56.23 5.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 110.225 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . 0.5 HG11 HG21 ' A' ' 113' ' ' VAL . 0.5 OUTLIER -53.7 -46.99 62.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . 0.919 ' OG1' ' HB2' ' A' ' 110' ' ' ALA . 2.6 t -69.63 -29.76 67.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.423 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.64 -48.99 75.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.157 . . . . 0.0 110.003 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . 0.536 ' CD2' ' HG2' ' A' ' 84' ' ' MET . 6.8 m-85 -75.4 -38.21 60.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.627 ' HD2' HG11 ' A' ' 109' ' ' VAL . 3.5 m-30 -66.29 -29.71 69.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 110.942 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 5.7 tttt -45.19 -39.7 6.5 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 4.2 mttm -49.34 -39.15 30.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.56 1.163 . . . . 0.0 109.345 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . 0.433 ' N ' ' O ' ' A' ' 101' ' ' PHE . 0.2 OUTLIER -65.82 -60.29 3.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.589 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 107' ' ' GLU . . . 133.47 -35.96 2.2 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.537 1.148 . . . . 0.0 110.943 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.823 ' O ' HG12 ' A' ' 109' ' ' VAL . 3.2 tp -64.56 77.97 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.469 0.747 . . . . 0.0 109.28 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.451 ' N ' ' O ' ' A' ' 105' ' ' GLY . 0.3 OUTLIER -67.01 -30.3 70.37 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 110.28 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.438 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.4 OUTLIER -43.61 -38.37 2.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.314 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.823 HG12 ' O ' ' A' ' 106' ' ' ILE . 14.9 p -46.17 -39.25 3.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.409 1.068 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.919 ' HB2' ' OG1' ' A' ' 98' ' ' THR . . . -59.05 -41.08 87.02 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.442 1.089 . . . . 0.0 109.242 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.438 ' N ' ' O ' ' A' ' 108' ' ' LYS . 2.7 tt0 -69.51 -31.88 70.4 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.522 1.139 . . . . 0.0 110.328 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.09 -36.14 66.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.298 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . 0.5 HG21 HG11 ' A' ' 97' ' ' VAL . 3.0 t -75.07 -31.92 25.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.557 1.16 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.2 -39.11 65.82 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.431 1.082 . . . . 0.0 111.037 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -75.31 -33.8 61.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . 0.426 ' HB1' ' CE2' ' A' ' 132' ' ' PHE . . . -61.44 -53.37 57.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -69.05 76.85 0.33 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 109.322 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -93.6 46.97 1.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.573 1.171 . . . . 0.0 109.282 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 6.8 m120 -106.9 -57.94 2.0 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.109 . . . . 0.0 109.272 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 125.89 54.54 0.16 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.461 1.101 . . . . 0.0 111.037 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 8.8 p-10 -143.87 -49.11 0.29 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.56 0.8 . . . . 0.0 109.233 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 93.84 15.84 47.53 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.567 1.167 . . . . 0.0 110.983 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.436 ' C ' HG23 ' A' ' 124' ' ' ILE . 10.4 m-85 -128.72 168.48 15.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 0.784 . . . . 0.0 111.017 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . 0.436 HG23 ' C ' ' A' ' 123' ' ' TYR . 37.5 pt -152.95 176.86 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . . . . . . . . . 3.1 p -132.44 -174.07 3.35 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 0.0 110.377 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 4.0 mp -74.92 -57.03 4.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 109.339 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 2.9 tm-20 -59.44 -47.32 85.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.394 179.918 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . 0.404 ' O ' ' HG3' ' A' ' 131' ' ' GLU . 30.2 tt0 -56.56 -39.85 74.15 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 110.289 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . 0.749 ' CE2' ' CZ ' ' A' ' 81' ' ' TYR . 38.8 t80 -71.15 -31.07 67.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.499 1.124 . . . . 0.0 111.003 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 10.0 tt -68.96 -60.2 2.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . 0.464 ' O ' ' N ' ' A' ' 134' ' ' LEU . 1.1 pp20? -51.79 -51.5 55.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.113 . . . . 0.0 110.245 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . 0.441 ' N ' ' OE1' ' A' ' 131' ' ' GLU . 0.2 OUTLIER -40.77 -36.75 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.996 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 16.2 t -53.45 -41.95 66.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.562 1.164 . . . . 0.0 110.059 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . 0.464 ' N ' ' O ' ' A' ' 131' ' ' GLU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.71 ' HA ' ' HB3' ' A' ' 4' ' ' ALA . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 CA-C-O 120.591 0.234 . . . . 0.0 111.053 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -45.86 -59.74 2.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.427 1.08 . . . . 0.0 109.251 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -74.02 -37.72 64.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 110.346 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.71 ' HB3' ' HA ' ' A' ' 1' ' ' MET . . . -53.08 -54.05 41.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.38 179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.4 mp -42.24 -60.0 1.61 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.097 . . . . 0.0 109.303 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.926 ' CZ ' HG21 ' A' ' 17' ' ' VAL . 2.7 t80 -47.01 -32.42 3.92 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.512 1.133 . . . . 0.0 110.941 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 4' ' ' ALA . 0.0 OUTLIER -75.05 -52.29 11.43 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -46.19 -54.22 9.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.445 1.091 . . . . 0.0 110.237 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.486 HG12 ' CD2' ' A' ' 25' ' ' PHE . 1.7 mp -53.11 -35.13 22.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.436 1.085 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.9 t0 -72.31 60.33 0.44 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.274 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 79.1 t -45.49 -32.93 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.566 1.166 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 10.7 m120 -53.26 -58.15 8.08 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 98.12 46.05 2.29 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.545 1.153 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -109.74 -32.5 7.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.435 0.726 . . . . 0.0 109.349 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 92.05 35.96 6.52 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.545 1.153 . . . . 0.0 110.938 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -145.42 162.78 36.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 0.759 . . . . 0.0 109.32 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.926 HG21 ' CZ ' ' A' ' 6' ' ' PHE . 2.1 t -128.27 163.63 32.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . 0.492 ' N ' ' CG1' ' A' ' 17' ' ' VAL . 9.2 p -132.83 162.98 30.11 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.465 1.103 . . . . 0.0 109.993 179.903 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.545 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 44.3 p90 -49.64 -41.71 43.19 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.598 1.186 . . . . 0.0 111.004 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.545 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 0.6 OUTLIER -73.36 -33.36 65.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 110.319 179.957 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -73.93 -48.42 30.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.26 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.931 HG22 HD11 ' A' ' 38' ' ' LEU . 14.9 p -58.01 -50.8 76.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.481 ' N ' HG13 ' A' ' 22' ' ' VAL . 16.3 ptpt -59.32 -44.72 92.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.528 1.143 . . . . 0.0 109.296 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.417 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -59.73 -38.01 80.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 109.306 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . 0.486 ' CD2' HG12 ' A' ' 9' ' ' ILE . 26.5 t80 -64.58 -59.32 4.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 111.009 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . 0.524 HG22 ' HG3' ' A' ' 30' ' ' ARG . 0.3 OUTLIER -56.11 -37.93 51.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.457 ' HB3' HG22 ' A' ' 32' ' ' ILE . 42.3 m -59.47 -31.32 69.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.522 1.139 . . . . 0.0 110.01 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -62.08 -30.01 70.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.157 . . . . 0.0 109.289 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.0 mttt -118.36 20.16 13.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 0.0 109.358 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.524 ' HG3' HG22 ' A' ' 26' ' ' VAL . 0.4 OUTLIER -147.97 -171.89 3.93 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.527 1.142 . . . . 0.0 110.302 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.574 ' O ' ' N ' ' A' ' 33' ' ' LYS . . . -97.27 107.03 19.46 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.503 ' O ' ' HB3' ' A' ' 33' ' ' LYS . 1.0 OUTLIER -33.61 92.85 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.329 179.958 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.574 ' N ' ' O ' ' A' ' 31' ' ' ALA . 0.0 OUTLIER 178.91 -33.55 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.335 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.455 ' N ' ' HG3' ' A' ' 33' ' ' LYS . 36.3 t30 -48.16 -28.34 2.9 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.558 1.161 . . . . 0.0 109.307 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.506 ' O ' ' CB ' ' A' ' 39' ' ' GLN . 6.4 pt-20 -37.98 -32.7 0.07 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.548 1.155 . . . . 0.0 110.258 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 34' ' ' ASN . 2.3 tt0 -67.83 -61.25 1.96 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 110.294 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 5.1 mp -63.39 -59.04 5.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.545 1.153 . . . . 0.0 109.298 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.931 HD11 HG22 ' A' ' 22' ' ' VAL . 1.7 tt -43.04 -59.3 2.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.435 1.085 . . . . 0.0 109.326 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.515 ' N ' HD23 ' A' ' 38' ' ' LEU . 2.7 tt0 -45.67 -56.94 4.64 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.474 1.109 . . . . 0.0 110.261 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.15 -48.88 4.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.081 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 5.6 mt -65.19 -57.0 12.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.488 1.118 . . . . 0.0 109.26 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . . . . . . . . . 52.4 t80 -39.56 -59.02 1.18 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.552 1.157 . . . . 0.0 111.018 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 43.1 mtpt -55.97 -50.76 69.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.564 1.165 . . . . 0.0 109.286 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 19.7 m -46.18 -47.66 17.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 109.991 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.453 ' O ' ' N ' ' A' ' 47' ' ' ALA . 18.2 mm -75.31 -59.04 3.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . 0.407 ' C ' ' O ' ' A' ' 45' ' ' ILE . 20.5 t0 -40.03 97.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.35 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 45' ' ' ILE . . . -89.83 -18.37 26.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 3.5 t0 -74.68 -40.8 61.17 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.433 1.083 . . . . 0.0 109.285 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 82.45 15.89 72.65 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.502 1.126 . . . . 0.0 110.983 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . 0.436 ' OD1' ' N ' ' A' ' 50' ' ' ASN . 8.1 p-10 -80.72 -12.13 59.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.55 0.794 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 78.51 -3.08 64.51 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.522 1.139 . . . . 0.0 110.999 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -124.9 170.28 11.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 0.773 . . . . 0.0 110.234 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.934 HG22 ' CD ' ' A' ' 57' ' ' GLU . 1.3 pp -152.31 -178.77 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 0.0 109.284 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -119.92 -175.26 2.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 31.6 mt-30 -56.66 -55.67 31.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -59.47 -59.63 5.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 109.33 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.934 ' CD ' HG22 ' A' ' 53' ' ' ILE . 1.7 tt0 -48.24 -35.81 12.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.135 . . . . 0.0 110.24 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.737 ' CG ' ' CZ ' ' A' ' 6' ' ' PHE . 28.1 t80 -73.14 -43.32 61.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 110.966 -179.945 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -53.74 -43.29 68.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.73 -50.04 47.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.439 1.087 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -53.48 -31.38 45.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.581 1.176 . . . . 0.0 111.053 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . . . . . . . . . 27.8 t80 -61.74 -43.7 98.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.443 1.089 . . . . 0.0 110.98 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . 0.405 ' O ' ' N ' ' A' ' 65' ' ' ILE . . . -72.23 -46.51 34.24 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.529 1.143 . . . . 0.0 111.025 179.94 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . 0.451 ' HB2' HD11 ' A' ' 45' ' ' ILE . 84.2 p -70.65 61.13 0.24 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 0.762 . . . . 0.0 110.037 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.405 ' N ' ' O ' ' A' ' 63' ' ' GLY . 24.5 pt -116.9 49.86 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 109.334 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -103.35 121.3 42.48 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 110.317 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . 146.92 78.53 0.03 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.445 1.091 . . . . 0.0 110.991 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -137.41 106.2 5.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 0.742 . . . . 0.0 110.257 -179.934 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -164.58 94.22 0.69 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.611 1.195 . . . . 0.0 109.319 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -174.05 -66.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 7.1 m -75.17 -42.53 55.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.426 1.079 . . . . 0.0 109.949 -179.935 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -54.55 -30.28 53.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.357 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -65.12 -42.69 93.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.086 . . . . 0.0 109.347 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . 0.485 ' HE2' HD11 ' A' ' 130' ' ' LEU . 0.2 OUTLIER -75.13 -34.92 61.7 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.519 1.137 . . . . 0.0 109.316 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 21.8 mt -67.65 -48.09 77.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.555 1.16 . . . . 0.0 109.272 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -57.57 -55.51 30.08 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.539 1.149 . . . . 0.0 111.012 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.1 tp -51.75 -52.21 50.4 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.504 0.767 . . . . 0.0 109.353 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -51.97 -53.49 40.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.113 . . . . 0.0 109.355 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . . . . . . . . . 9.5 t -48.34 -47.46 14.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.104 . . . . 0.0 109.337 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . 0.413 ' O ' ' N ' ' A' ' 83' ' ' LEU . 1.0 OUTLIER -58.66 -54.61 45.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.349 179.96 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.774 ' CE2' ' CD2' ' A' ' 129' ' ' PHE . 0.3 OUTLIER -45.61 -45.84 14.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 111.022 179.904 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.501 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -71.2 -29.74 65.53 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.296 -179.981 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.413 ' N ' ' O ' ' A' ' 80' ' ' LEU . 2.7 tt -64.19 -35.91 82.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 109.301 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . 0.485 ' O ' HG23 ' A' ' 86' ' ' VAL . 0.0 OUTLIER -74.97 -39.37 61.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 111.052 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -69.18 93.16 0.59 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.485 HG23 ' O ' ' A' ' 84' ' ' MET . 39.7 t -105.13 49.14 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 109.32 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -135.43 -46.85 0.69 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.22 -179.924 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 105.5 78.26 1.18 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.487 1.117 . . . . 0.0 110.992 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -147.21 -47.06 0.17 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 0.751 . . . . 0.0 109.265 -179.933 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 92.22 34.66 7.01 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.506 1.129 . . . . 0.0 111.007 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -152.11 179.25 8.66 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.471 0.748 . . . . 0.0 109.332 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . 0.52 ' CD1' ' N ' ' A' ' 92' ' ' LEU . 0.0 OUTLIER -159.98 165.6 31.68 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.483 1.115 . . . . 0.0 109.339 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 11.2 p -119.91 160.43 22.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.094 . . . . 0.0 110.391 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . 0.467 ' HG3' HG13 ' A' ' 113' ' ' VAL . 2.2 ttpp -54.33 -32.5 56.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -75.36 -33.24 61.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.112 . . . . 0.0 110.292 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 25.1 tt0 -68.77 -49.11 61.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 110.275 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . 0.483 ' HB ' HD23 ' A' ' 92' ' ' LEU . 0.5 OUTLIER -66.49 -44.24 90.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.577 1.173 . . . . 0.0 109.33 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . 0.423 ' N ' ' CG1' ' A' ' 97' ' ' VAL . 1.8 m -58.49 -39.22 79.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.386 1.054 . . . . 0.0 110.419 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 62.9 p -69.06 -40.3 78.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 110.018 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 21.7 t80 -62.46 -46.27 89.27 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 1.125 . . . . 0.0 111.012 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.575 ' CG ' HG11 ' A' ' 109' ' ' VAL . 18.0 m-85 -75.05 -29.56 60.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.085 . . . . 0.0 110.997 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . 0.4 ' O ' ' C ' ' A' ' 103' ' ' LYS . 1.1 ttpt -39.98 -31.91 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.248 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . 0.424 ' N ' ' C ' ' A' ' 101' ' ' PHE . 0.0 OUTLIER -40.02 -43.32 1.54 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 109.333 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . 0.496 ' HB3' HG23 ' A' ' 106' ' ' ILE . 0.0 OUTLIER -93.66 -30.62 14.83 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 109.625 179.942 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 84.96 25.01 42.53 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.463 1.102 . . . . 0.0 111.028 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.496 HG23 ' HB3' ' A' ' 104' ' ' HIS . 0.1 OUTLIER -77.03 67.42 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.504 0.767 . . . . 0.0 109.257 -179.934 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.627 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 0.1 OUTLIER -40.69 -29.67 0.1 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.146 . . . . 0.0 110.304 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.409 ' N ' ' C ' ' A' ' 106' ' ' ILE . 4.0 tppt? -47.32 -55.94 7.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.284 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.575 HG11 ' CG ' ' A' ' 101' ' ' PHE . 0.8 OUTLIER -51.69 -38.87 22.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.627 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -58.03 -41.22 82.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -69.39 -34.82 75.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.477 1.111 . . . . 0.0 110.254 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 14.3 mm100 -63.66 -50.02 70.94 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.504 1.127 . . . . 0.0 110.286 -179.91 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . 0.467 HG13 ' HG3' ' A' ' 94' ' ' LYS . 7.1 p -66.01 -35.37 74.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.477 1.111 . . . . 0.0 109.233 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 7.1 ttp -62.68 -40.73 98.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.569 1.168 . . . . 0.0 111.039 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 6.2 mmtt -75.34 -30.51 60.3 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.549 1.155 . . . . 0.0 109.294 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -63.05 -43.55 98.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 109.297 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . . . . . . . . . 9.0 t0 -93.93 81.84 4.2 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.446 1.091 . . . . 0.0 109.317 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . . . . . . . . . . . -99.72 26.79 5.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -91.34 -53.82 4.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.342 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 131.25 -29.31 3.5 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.526 1.141 . . . . 0.0 110.959 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -46.95 -65.49 0.56 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 0.775 . . . . 0.0 109.326 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 106.82 26.42 5.82 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.499 1.124 . . . . 0.0 111.004 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.423 ' O ' ' CD1' ' A' ' 123' ' ' TYR . 0.2 OUTLIER -148.76 159.89 43.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 0.743 . . . . 0.0 110.974 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . 0.441 ' O ' HD13 ' A' ' 92' ' ' LEU . 91.1 mt -146.41 162.3 9.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 109.332 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . 0.439 ' N ' ' CG2' ' A' ' 124' ' ' ILE . 30.7 p -122.17 175.19 6.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 110.413 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 7.1 mp -67.15 -36.57 82.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 9.2 mm-40 -68.34 -47.19 68.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 110.257 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 64.9 tt0 -68.6 -34.71 76.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.165 . . . . 0.0 110.257 -179.902 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . 0.774 ' CD2' ' CE2' ' A' ' 81' ' ' TYR . 39.5 t80 -70.41 -33.77 71.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 111.041 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . 0.485 HD11 ' HE2' ' A' ' 74' ' ' LYS . 8.5 tt -74.55 -53.7 8.92 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.543 1.152 . . . . 0.0 109.275 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -61.56 -29.65 70.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 110.351 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . . . . . . . . . 26.8 t80 -65.71 -29.69 70.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.147 . . . . 0.0 110.93 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -73.52 -29.78 62.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.967 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 1.4 mp . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.968 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.0 mtt . . . . . 0 N--CA 1.452 -0.35 0 CA-C-O 120.515 0.198 . . . . 0.0 111.034 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -40.6 -37.19 0.68 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.427 1.08 . . . . 0.0 109.314 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 11.0 pt-20 -41.15 -45.92 2.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.453 1.096 . . . . 0.0 110.32 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -68.59 -50.37 52.12 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.552 1.157 . . . . 0.0 109.26 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.438 ' O ' ' N ' ' A' ' 8' ' ' GLU . 4.5 mm? -44.12 -57.87 3.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.85 ' CZ ' HG11 ' A' ' 17' ' ' VAL . 0.1 OUTLIER -39.74 -36.31 0.41 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 111.009 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.8 tmtt? -76.35 -46.23 28.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 109.26 -179.945 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . 0.438 ' N ' ' O ' ' A' ' 5' ' ' LEU . 11.9 tt0 -58.24 -60.81 3.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.304 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -45.22 -30.87 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.249 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.456 ' OD2' ' N ' ' A' ' 16' ' ' ALA . 1.0 OUTLIER -76.26 75.81 3.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 109.372 179.973 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 68.2 t -63.93 -35.24 72.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ASN . . . . . . . . . . . . . 13.5 m120 -46.63 -43.92 17.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 90.84 43.34 4.81 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.464 1.102 . . . . 0.0 110.957 179.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -115.04 -41.82 3.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 0.75 . . . . 0.0 109.332 179.95 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . 91.96 36.31 6.42 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.507 1.129 . . . . 0.0 111.012 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.456 ' N ' ' OD2' ' A' ' 10' ' ' ASP . . . -136.82 157.15 47.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 0.765 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . 0.85 HG11 ' CZ ' ' A' ' 6' ' ' PHE . 29.7 m -127.59 -170.61 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . 0.748 ' O ' HG23 ' A' ' 22' ' ' VAL . 18.7 p -157.29 168.3 27.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 109.991 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' TYR . . . . . 0.59 ' CD1' ' N ' ' A' ' 20' ' ' GLU . 51.3 p90 -47.64 -45.93 28.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.951 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.59 ' N ' ' CD1' ' A' ' 19' ' ' TYR . 1.6 tt0 -72.28 -43.27 64.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.492 1.12 . . . . 0.0 110.305 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -63.43 -30.05 71.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 110.324 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.777 HG12 HD11 ' A' ' 38' ' ' LEU . 73.1 t -72.98 -60.47 2.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 109.269 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.629 ' HB3' HD22 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -56.85 -29.69 63.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.287 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.411 ' N ' ' HG3' ' A' ' 23' ' ' LYS . . . -70.41 -45.16 66.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.341 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' PHE . . . . . . . . . . . . . 24.1 t80 -57.7 -55.73 31.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.953 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . 9.7 p -64.5 -31.49 53.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.347 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' SER . . . . . 0.44 ' C ' ' N ' ' A' ' 29' ' ' LYS . 0.2 OUTLIER -45.45 -42.08 10.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.954 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 27' ' ' SER . 5.4 tmtt? -40.33 -29.9 0.09 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.558 1.161 . . . . 0.0 109.294 -179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 27' ' ' SER . 5.5 tttp -81.08 -80.34 0.15 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.403 ' HG2' ' C ' ' A' ' 29' ' ' LYS . 9.8 mmt180 -141.96 -171.55 3.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.36 53.15 1.19 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . 0.787 ' O ' HG23 ' A' ' 32' ' ' ILE . 0.1 OUTLIER -87.84 61.39 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.441 1.088 . . . . 0.0 109.329 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.6 mmtt 60.11 35.65 21.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.303 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.451 ' O ' ' CB ' ' A' ' 38' ' ' LEU . 2.2 t-20 -75.13 -28.59 60.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 109.325 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.4 ' O ' ' HB2' ' A' ' 39' ' ' GLN . 5.0 tt0 -61.66 -56.1 23.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 110.272 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' GLN . . . . . . . . . . . . . 28.4 tt0 -51.91 -61.9 1.97 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.18 -60.6 3.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.253 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.777 HD11 HG12 ' A' ' 22' ' ' VAL . 1.1 tt -46.65 -30.13 2.19 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.392 1.058 . . . . 0.0 109.306 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' GLN . . . . . 0.4 ' HB2' ' O ' ' A' ' 35' ' ' GLU . 0.5 OUTLIER -67.27 -52.07 45.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 110.218 -179.952 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.68 -54.97 30.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.584 1.177 . . . . 0.0 109.301 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.529 HG23 ' N ' ' A' ' 42' ' ' PHE . 8.3 tp -58.61 -58.5 6.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' PHE . . . . . 0.584 ' CE2' ' N ' ' A' ' 19' ' ' TYR . 31.3 t80 -41.39 -61.04 1.12 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.503 1.127 . . . . 0.0 111.02 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 4.1 tttt -47.43 -57.32 5.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.416 1.073 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -44.12 -39.04 4.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 110.004 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.678 HG21 ' HB2' ' A' ' 61' ' ' PHE . 36.5 mm -75.21 -56.04 9.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 0.0 109.352 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -104.73 98.47 8.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.588 1.18 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -127.6 10.51 6.65 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.446 1.091 . . . . 0.0 109.35 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -89.49 35.65 0.82 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.514 1.134 . . . . 0.0 109.274 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . . . . . . . . . . . 48.44 35.51 15.57 Favored Glycine 0 CA--C 1.528 0.895 0 O-C-N 124.547 1.155 . . . . 0.0 111.063 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -86.77 -47.93 8.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.398 0.705 . . . . 0.0 109.297 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 86.71 -24.21 9.1 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.428 1.08 . . . . 0.0 110.991 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -126.82 178.0 6.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.573 0.808 . . . . 0.0 110.294 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.531 ' CD1' HG23 ' A' ' 17' ' ' VAL . 0.3 OUTLIER -146.79 174.83 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 179.953 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.6 p30 -119.65 -174.75 2.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 11.2 mt-30 -58.26 -58.32 9.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 110.308 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -53.58 -59.75 4.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.289 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -49.23 -38.84 27.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 1.157 . . . . 0.0 110.309 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.798 ' CD2' ' CE2' ' A' ' 6' ' ' PHE . 4.6 t80 -70.34 -44.64 67.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 110.999 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' ALA . . . . . . . . . . . . . . . -52.35 -45.37 65.68 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.447 1.092 . . . . 0.0 109.254 -179.9 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.3 mmtt -69.35 -52.08 30.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.302 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.678 ' HB2' HG21 ' A' ' 45' ' ' ILE . 0.1 OUTLIER -46.74 -41.28 14.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.115 . . . . 0.0 111.028 179.923 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' TYR . . . . . 0.412 ' N ' ' CD1' ' A' ' 61' ' ' PHE . 2.5 t80 -49.99 -34.31 20.65 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 1.142 . . . . 0.0 111.002 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' GLY . . . . . . . . . . . . . . . 164.14 84.17 0.05 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.503 1.127 . . . . 0.0 111.024 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . 0.458 ' C ' HG22 ' A' ' 65' ' ' ILE . 0.6 OUTLIER -38.99 -58.54 1.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 0.766 . . . . 0.0 110.004 179.963 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.458 HG22 ' C ' ' A' ' 64' ' ' SER . 0.2 OUTLIER -179.83 -40.34 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.412 1.07 . . . . 0.0 109.327 -179.977 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -160.06 -177.58 6.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.139 . . . . 0.0 110.321 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' GLY . . . . . . . . . . . . . . . -106.67 -157.96 21.48 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.471 1.107 . . . . 0.0 111.006 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' GLN . . . . . . . . . . . . . 61.6 mt-30 -119.05 170.7 8.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 0.778 . . . . 0.0 110.274 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -105.5 165.66 10.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.102 . . . . 0.0 109.284 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -158.95 -63.31 0.08 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.48 1.112 . . . . 0.0 109.271 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.434 ' O ' ' N ' ' A' ' 74' ' ' LYS . 34.6 p -51.46 -33.87 32.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 109.963 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . 0.56 ' O ' HG22 ' A' ' 75' ' ' ILE . 0.5 OUTLIER -46.11 -29.92 1.71 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' ASP . . . . . . . . . . . . . 65.8 t0 -60.75 -42.67 97.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.356 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' LYS . . . . . 0.434 ' N ' ' O ' ' A' ' 71' ' ' SER . 20.8 pttt -74.63 -34.56 62.8 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.436 1.085 . . . . 0.0 109.318 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . 0.884 ' O ' HG23 ' A' ' 79' ' ' VAL . 0.0 OUTLIER -57.0 -29.82 32.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.362 179.913 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . -62.28 -58.57 11.99 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.521 1.138 . . . . 0.0 110.957 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.3 tp -60.21 -52.64 64.45 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.535 0.785 . . . . 0.0 109.267 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -44.3 -57.0 3.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.357 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . 0.884 HG23 ' O ' ' A' ' 75' ' ' ILE . 79.0 t -50.5 -59.94 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.345 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -41.89 -60.07 1.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 109.272 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.692 ' CE2' ' CD2' ' A' ' 129' ' ' PHE . 0.5 OUTLIER -46.88 -41.56 15.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 110.998 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.444 ' C ' ' CD ' ' A' ' 82' ' ' LYS . 0.4 OUTLIER -64.92 -46.18 82.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 0.0 109.294 -179.981 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 30.9 mt -53.78 -55.91 22.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 109.296 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 84' ' ' MET . . . . . . . . . . . . . 14.1 mtm -44.74 -55.73 5.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.418 1.074 . . . . 0.0 110.983 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -76.88 95.69 4.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 14.1 p -97.15 -21.01 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.225 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 3.1 p30 -58.53 -49.45 77.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.326 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 88' ' ' GLY . . . . . . . . . . . . . . . 104.79 67.88 0.72 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.467 1.104 . . . . 0.0 111.005 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -117.42 -44.59 2.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 0.764 . . . . 0.0 109.269 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 90' ' ' GLY . . . . . . . . . . . . . . . 102.41 -36.67 4.12 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.553 1.158 . . . . 0.0 110.98 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 3.6 pttp -119.82 153.78 35.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 0.782 . . . . 0.0 109.307 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 92' ' ' LEU . . . . . 0.779 HD11 HD11 ' A' ' 124' ' ' ILE . 4.0 pp -134.63 173.28 11.84 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.529 1.143 . . . . 0.0 109.308 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . 0.607 HG22 ' CE2' ' A' ' 123' ' ' TYR . 5.5 p -119.65 166.37 13.28 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.148 . . . . 0.0 110.432 179.918 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.97 -34.95 66.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 -179.924 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 95' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -71.9 -38.75 69.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.275 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 19.7 tt0 -59.82 -55.8 29.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 0.0 110.344 179.92 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 97' ' ' VAL . . . . . 0.467 ' HB ' HD13 ' A' ' 92' ' ' LEU . 0.3 OUTLIER -63.82 -36.17 75.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.26 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 98' ' ' THR . . . . . . . . . . . . . 1.5 m -52.18 -56.77 12.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.387 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -65.1 -53.83 39.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 110.041 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 100' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -42.56 -46.94 5.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 111.023 179.903 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.43 ' CE2' HG22 ' A' ' 97' ' ' VAL . 1.8 m-85 -75.08 -38.51 61.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 111.021 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 102' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -48.81 -47.35 42.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.329 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.28 -30.88 1.36 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.532 1.145 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 104' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -91.12 -50.56 5.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.572 1.17 . . . . 0.0 109.597 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 105' ' ' GLY . . . . . . . . . . . . . . . 129.45 -13.11 5.94 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.48 1.112 . . . . 0.0 110.911 179.916 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 106' ' ' ILE . . . . . 0.781 HG23 ' O ' ' A' ' 106' ' ' ILE . 1.2 tt -80.46 67.52 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.571 0.806 . . . . 0.0 109.281 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 107' ' ' GLU . . . . . 0.76 ' O ' ' HB3' ' A' ' 110' ' ' ALA . 9.1 pt-20 -75.77 -28.01 58.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.322 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.411 ' O ' ' N ' ' A' ' 111' ' ' GLU . 0.6 OUTLIER -41.51 -61.14 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 109.248 -179.925 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 109' ' ' VAL . . . . . 0.575 HG12 ' O ' ' A' ' 106' ' ' ILE . 2.6 p -45.22 -36.86 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.289 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 110' ' ' ALA . . . . . 0.76 ' HB3' ' O ' ' A' ' 107' ' ' GLU . . . -57.39 -45.22 84.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.411 ' N ' ' O ' ' A' ' 108' ' ' LYS . 0.1 OUTLIER -73.02 -38.05 66.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.563 1.165 . . . . 0.0 110.375 179.94 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 112' ' ' GLN . . . . . . . . . . . . . 17.2 tt0 -56.35 -49.82 73.3 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.522 1.139 . . . . 0.0 110.339 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 113' ' ' VAL . . . . . 0.46 ' O ' ' HB3' ' A' ' 116' ' ' ALA . 14.1 p -67.37 -45.19 86.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 114' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -45.13 -51.09 10.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 -179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 115' ' ' LYS . . . . . . . . . . . . . 4.1 tttm -75.34 -30.65 60.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.14 . . . . 0.0 109.277 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . 0.46 ' HB3' ' O ' ' A' ' 113' ' ' VAL . . . -54.6 -56.11 22.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.358 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 117' ' ' ASP . . . . . 0.48 ' HA ' ' CZ ' ' A' ' 132' ' ' PHE . 13.1 t70 -63.92 -75.42 0.08 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.399 1.062 . . . . 0.0 109.26 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 118' ' ' ALA . . . . . 0.412 ' C ' ' O ' ' A' ' 117' ' ' ASP . . . 39.81 50.58 2.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.318 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 119' ' ' ASN . . . . . . . . . . . . . 4.3 p-10 -113.45 25.46 11.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 120' ' ' GLY . . . . . . . . . . . . . . . 65.15 34.89 90.88 Favored Glycine 0 CA--C 1.531 1.077 0 O-C-N 124.492 1.12 . . . . 0.0 110.95 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 121' ' ' ASP . . . . . . . . . . . . . 5.8 t0 -140.35 -58.93 0.53 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 0.811 . . . . 0.0 109.281 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 122' ' ' GLY . . . . . . . . . . . . . . . 82.74 23.04 56.99 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.526 1.141 . . . . 0.0 110.942 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 123' ' ' TYR . . . . . 0.607 ' CE2' HG22 ' A' ' 93' ' ' THR . 6.8 m-85 -122.31 157.4 31.84 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.547 0.792 . . . . 0.0 111.019 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 124' ' ' ILE . . . . . 0.779 HD11 HD11 ' A' ' 92' ' ' LEU . 12.5 pt -138.02 164.56 27.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.551 1.157 . . . . 0.0 109.343 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 125' ' ' THR . . . . . 0.443 ' O ' ' CB ' ' A' ' 129' ' ' PHE . 8.3 p -142.87 -159.98 1.04 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.47 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 126' ' ' LEU . . . . . . . . . . . . . 28.2 mt -75.1 -57.64 3.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 127' ' ' GLU . . . . . . . . . . . . . 2.5 mp0 -70.57 -48.55 54.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.123 . . . . 0.0 110.272 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . 0.447 ' O ' ' CD1' ' A' ' 132' ' ' PHE . 9.2 tt0 -51.52 -42.18 61.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.576 1.172 . . . . 0.0 110.345 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 129' ' ' PHE . . . . . 0.692 ' CD2' ' CE2' ' A' ' 81' ' ' TYR . 19.2 t80 -72.46 -50.12 28.45 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.48 1.113 . . . . 0.0 111.022 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 130' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -49.27 -58.22 5.43 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 109.229 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 131' ' ' GLU . . . . . . . . . . . . . 37.8 mt-10 -59.5 -43.86 93.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.532 1.145 . . . . 0.0 110.285 -179.92 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 132' ' ' PHE . . . . . 0.48 ' CZ ' ' HA ' ' A' ' 117' ' ' ASP . 0.8 OUTLIER -50.1 -48.65 53.21 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 111.002 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 133' ' ' SER . . . . . . . . . . . . . 44.7 m -44.22 -45.96 8.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.024 179.949 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 134' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.996 . . . . . . . . 1 1 . 1 stop_ save_